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Sauron
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Quantum Chemical Software Available
I noticed with pleasure that some ab initio quantum mechanical chemistry software is available on the MadHatter ftp site, specifically Gaussian 98W.
I am wondering how many of us in ScienceMadness are interested in such computational chemistry software?
If there is any interest I can upload the excellent V.Lobanov ports of semiempirical MOPAC 6 to the Windows platform. I have three versions: one for
50 atoms, one for 150 atoms and one with NBO program added. Also the manuals by the respective authors.
MOPAC (Molecular Orbital Package) was developed in the 80s By Dr.Stwart of the Michael Dewar group at UT Austin. The ones I am talking about are
command line, there is no GUI front end. However they are dead simple to run.
You prepare a standard format input file. Then place it in same directory as the MOPAC executable and run MOPAC with the filename. MOPAC will crunch
the file according to the keywords you provided in the input file. And spit out a large output file.
When I started using this a decade or more ago a typical desktop PC would allow MOPAC code to process a typical molecular structure in a fraction of a
second to a few seconds. Well, PCs have not slowed down since 1995 have they?
There are later versions of MOPAC but most of the changes reflect solid state applications in keeping with the present employement of Dr Jim Stewart
by Fujitsu. One of these versions with a Windows GUI is incorporated into ChemOffice Ultra.
AMPAC now in version 8 was a parallel development from same group and is now sold by Dr Andy Holden Semichem Inc. AMPAC now has a GUI front end and 3D
display, and is optimized to be front end for CODESSA a QSPR program also sold by Semichem. These programs are not free but Andy has very liberal
policies to academic users. It is also possible to have a trial period for free.
Another readily available Windows port is GAMESS which is an ab initio package maintained by the Gordon Group at Ames. The Windows port is by a
Russian chemist at Moscow State University. GAMESS requires a different style of input file than MOPAC GAMESS is free and so is the Windows port and
manual.
Let me know if anyone is interested in seeing these uploaded to MadHatter FTP.
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chemoleo
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I think there is decidedly an interest on this. Please check
https://sciencemadness.org/talk/viewthread.php?tid=1437
https://sciencemadness.org/talk/viewthread.php?tid=6299
Although not precisely on the subject matter, there are some additional threads on this which I sadly cant find anymore.
Never Stop to Begin, and Never Begin to Stop...
Tolerance is good. But not with the intolerant! (Wilhelm Busch)
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Sauron
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It has been a little while since I ran MOPAC 6 but I will do so again to verify the procedure.
My recollection is that in the directory where the executable is present, the command line is:
mopac filename.dat
where filename is the actual filename which ought to be significant, such as the compound name.
Control is via the keywords in the first few lines of the input file. The keywords are detailed in the manual. Sample files are also provided. The
input files are just ASCII and can be prepared in Notepad. They can also be geberated by some other software such as PC MODEL. I have also used Babel
and WinBabel to convert other files such as Brookhaven PDB files to MOPAC input, although the keywords still have to be selected and typed in
manually.
The GUI interfaces for later versions are really just ways to input keywords.
I will be happy to upload the three MOPAC 6 executables I have on hand. There are other ports of Mopac 6 out there but I tried several and I found
Viktor Lobanov's ports to be the fastest most efficient ones. The differences all have to do with the selection of compiler.
And I will upload the manual as well.
I will investigate the current status of PC GAMESS and if I can obtain that again and the documentation I will also upload it. Note that as an ab
initio package GAMESS requires basis sets (just as Gaussian does) while the semiempirical MOPAC (and AMPAC) do not.
It has been a while since I looked at Gaussian 98W but my recollection is that due to speed and memory limitations in PCs at the time it was done
(almost a decade ago) it has some fairly serious limitations as to number of atoms in a molecular structure to be studied. A pity because obviously
the computer constraints have been greatly ameliorated since then (RAM, CPU speed, hard disk space issues.)
As soon as I upload I will post again and announce.
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Sauron
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PC GAMESS
"General Atomic & Molecular electronic Shell Structure" is what GAMESS stands for is I recall
Here is the url for the website of this freely distributed ab initio quantum-chemistry package from Iowa State University and Moscow State University:
http://classic.chem.msu.su/gran/gamess/
Note that there are three or four seperate GUI front ends available for ease of use, and all but one are also free of charge.
Full documentation is available as well as sample input files.
An obline tutorial is available.
Currently in version 7.0
[Edited on 10-1-2007 by Sauron]
[Edited on 10-1-2007 by Sauron]
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Sauron
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MOPAC 6 software and manuals, also NBO 3
I just uploaded three folders to MadHatter's ftp site:
mopac6nbo3
mopac50v6
mopac 150v6
Each folder contains a MOPAC 6 executable (.exe) file along with a small sample input file ethylene.dat and a mopac manual in ASCII txt.
In addition the mopac6nbo3 folder contains the NBO 3 manual in html
50 and 150 refer to the maximum number if atoms in molecules under study (50 atoms/100 hydrogens, or 150 atoms 200 hydrogens.)
These are fortran codes ported to run under 32 bit Windows at the DOS prompt.
To run MOPAC, you type mopac filename.dat then enter.
MOPAC will crunch the file and spit out several new files, an .arc file, a .end file, a for011 file, and the main output file with extension .mno or
.out.
All of these will have same filename as the input file, just the extensions will be different.
You can try it with the ethylene.dat file, that is what it is there for.
The output file is many pages of data, you can read it on screen by using the type (filename.xxx)|more command, page by page.
Or you can print it out if you are not a tree hugger.
Source code is available.
Enjoy!
[Edited on 10-1-2007 by Sauron]I am still looking for a freely distributed GUI front end for MOPAC 6 and will upload it if I find it.
[Edited on 10-1-2007 by Sauron]
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Polverone
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Coincidentally, I just received the following in my email:
| Quote: | Dear NWChem users,
On behalf of the High Performance Software Development group at EMSL
you are cordially invited to attend a two-day meeting on January 25-26
that the Environmental Molecular Sciences Laboratory (EMSL) is
organizing to develop a long-term strategy for EMSL's NWChem quantum
chemistry software suite.
Participants at the meeting will provide input and ideas as to what the
future computational chemistry scientific challenges will be, which role
petascale computing will play and how it can be achieved, and the most
significant needs in terms of capability development in NWChem. In
addition, discussions will be held regarding the possibility of NWChem
going open-source and the development of a NWChem developers consortium,
enabling the development of a broader developer base.
The meeting will include scientific leaders in key programs and science
areas along with key computational chemistry methodology developers,
computer scientists, and mathematicians and is open to the scientific
community. Invited speakers are: ... |
There are more than a few interesting things about NWChem. For one thing, it is one of the most modern quantum chemistry code bases in general use,
which makes collaborative development more likely should it be open-sourced.
For another thing, it is extremely scalable. When I was at PNNL I could regularly see NWChem jobs running on the massively parallel system using
500-1000 (sometimes 1000+!) processors. You can see some rather dated benchmarks illustrating scaling here; they are quite impressive compared to (e.g.) Gromacs or Gaussian, though the MD side probably isn't quite as scalable as NAMD. Why should
you care, if you don't have a building full of rackmounted compute nodes? Intel and AMD seem to be in a "core race" similar to the old megahertz race.
Only scalable parallel software can get full benefit from the explosion of cores on the desktop, and NWChem is the very image of scalable parallel
chemistry software.
NWChem's input format is nice. To do serious work with any quantum chemistry package I've used, you eventually have to type out textual input
or write a program to automate the input generation, but as such things go I think NWChem has a clearer, more forgiving, less legacy-burdened input
style than GAMESS or Gaussian.
NWChem implements a wide variety of methods, some of them quite advanced, and it is unusual in using automatically generated code to implement some of
its advanced post-Hartree-Fock methods. The Tensor Contraction Engine, bundled with NWChem, accomplishes this and is a small marvel in itself.
In addition (and unlike GAMESS US or MPQC), NWChem is well-funded and has a large, active group of developers at PNNL and a few collaborating
institutions. If it were to go GPL, as MPQC did, or even to appear under another open source license, I would be delighted.
Any amateurs who indulge in computational chemistry should likewise be excited by the prospect. With access to high quality software like NWChem and
PC GAMESS, one very rarely has to consider buying Gaussian or trying to pirate it. Theoretical/computational chemistry lack the sensual thrills of
amateur bench chemistry, but they have just as much (if not more) potential for motivated individuals to do genuinely new work. Good tools are
inexpensive and widely available, there are no regulatory barriers, and you don't need much space to work. I would encourage every serious amateur to
learn a bit about computational chemistry; it's one of the few areas where we have an advantage over amateurs who were working 50 years ago.
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pantone159
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| Quote: | Originally posted by Polverone
Any amateurs who indulge in computational chemistry should likewise be excited by the prospect. With access to high quality software like NWChem and
PC GAMESS, one very rarely has to consider buying Gaussian or trying to pirate it. |
That is indeed very exciting. I've never done any computational chemistry, although I have done a lot of programming and numerical methods stuff. I
have downloaded PC-GAMESS, but I haven't been brave enough to try and construct any input files. (Are there tools for this? That would help.)
From a philosophical point of view, having a solid, free competitor to Gaussian is fabulous. I understand that Gaussian restricts its use by some
scientists (and even whole departments), who for example criticize them. In Science, that sort of attitude is repugnant and unacceptable. The tools
of knowledge must be available to all.
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Sauron
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I think we enjoy this advantage over professionals working 50 years ago or even 25 years ago. I remember with great clarity how it was in the 70s.
RA's, grad students and postdocs had to prepare paper tapes and punchcards to run on PDP-11s or go pay some serious obeisances to the lords of the
departmental mainframe to get timesharing. Even the older codes we are talking about like MOPAC and GAMESS did not exist. Comp-chem was just in its
teething stages. What professional had the sheer computing power we now take for granted on our personal desktops or laptops, merely a quarter of a
century ago?
It is mind boggling.
Add to that the ability to have a pretty good chemistry library at hand on the desktop at no cost (so that one's $$$ can go for reagents and glassware
like it ought to and one's time spent at the bench rather than at the library). In the site library and on the ftp sites we have the library
resources of a senior professor who has been subscribing to 3-4 major journals for 30-35 years and hoarding every issue plus accumulating books. A
junior prof wouldn't even have that, it takes time. Decade after decade.
But not for us. All we have to do is download it. It costs a little time and effort. Days not years, weeks not decades. Maybe a month noit a lifetime.
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Sauron
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@pantone159, I was unaware that Gaussian was that hegemonistic. I'd like to hear more about that.
Indeed there are at least four GUI front ends (tools for preparing input files and running PC GAMESS). And three of them are freely downloadable. The
fourth has a free crippleware version, plus a trial version that is full featured and works for 60 maybe 90 days. Pricing is inexpensive, $120
academic $190 commercial so it is hard to kvetch.
All these are detailed on the PC GAMESS home page at Moscow State Univ., see link in my post above.
I started playing with PC GAMESS about 10 years ago and none of these GUIs existed at that time.
Another tool for comp chemists is BABEL (DOS) and its Wintel variant WinBabel. This is a file format conversion utility. I think I will upload it to
MadHatter.
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Polverone
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| Quote: | Originally posted by pantone159
That is indeed very exciting. I've never done any computational chemistry, although I have done a lot of programming and numerical methods stuff. I
have downloaded PC-GAMESS, but I haven't been brave enough to try and construct any input files. (Are there tools for this? That would help.)
From a philosophical point of view, having a solid, free competitor to Gaussian is fabulous. I understand that Gaussian restricts its use by some
scientists (and even whole departments), who for example criticize them. In Science, that sort of attitude is repugnant and unacceptable. The tools
of knowledge must be available to all. |
There are various tools and frontends that work in conjunction with PC GAMESS.
RUNpcg seems to be a loose collection of frontends that will work with other molecule builders and PC GAMESS (this appears to be an updated
version of PCGam).
Facio appears to have more integrated capabilities for modeling and molecular docking too.
Chemcraft costs some money ($105) but offers maybe more capabilities than Facio, and interfaces with multiple codes.
The above programs were suggested by Sauron. I have not used them.
The one program I have used, Gabedit, is free and offers a graphical user interface molecule builder/visualizer with many preset options plus a script editor. It interfaces
with GAMESS, Gaussian, Molcas, Molpro, and MPQC. It will remotely execute and monitor jobs, so (for example) you can build an input structure on your
Windows desktop at home, execute it on a campus departmental server, and watch the course of the geometry optimization as the program executes.
I think that all of these programs except RUNpcg will need a little coaxing for use with PC GAMESS. The PC GAMESS input has a few different options
from GAMESS US, which probably doesn't matter unless you need to use advanced features, but the output format is different enough that (for example)
the programs probably won't visualize an electrostatic potential cube file as output by PC GAMESS.
If you want to visualize results, you will probably need to use an existing conversion tool or write your own, to make PC GAMESS output follow GAMESS
US format.
GAMESS US is a fine program in its own right, but I prefer PC GAMESS for its superior performance and slightly cleaner command line operation. Still,
you will not go wrong starting with GAMESS US and a graphical frontend to save you some time poking through manuals. You'll read the manuals
eventually, of necessity, but need not deal with them immediately.
I know that some members here are interested in unusual phenethylamines, tryptamines, and other mind-bending chemicals. Want to determine which ones
have the most promise of interesting biological activity before you consume expensive reagents and risk legal trouble? Get models of the receptors
you're interested in from the Protein Data Bank, geometry-optimize and parameterize the molecules of interest, then do docking/binding studies with
the receptors. True, this takes time, and the docking software itself seems to be a weak link (harder to find freely available docking code than
general quantum or MD software), but it is a powerful tool regularly used in academia and industry. And you can do it with a computer no more powerful
than the one you use to browse Sciencemadness.
Edit: I forgot to mention that Gaussian Inc. are truly jealous and run counter to the general scientific ethos when it comes to protecting their
quantum chemistry software market. John Pople, the original author of Gaussian who spent more than 15 years on it and won the Nobel Prize for his contributions to theoretical
chemistry, is legally barred from using Gaussian software because he now works on competing programs. Any students or post-docs of his are likewise
barred. See Banned by Gaussian for a more thorough account of people and institutions who are blacklisted by Gaussian.
Gaussian is a de facto standard among computational chemistry users, but it doesn't need to be privileged that way. Use free software, and invest the
savings in better hardware, or chemicals, or a nice meal -- just don't buy Gaussian unless you really must.
[Edited on 1-11-2007 by Polverone]
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Sauron
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ChemCraft Software - A GUI front end for PC GAMESS
http://www.chemcraftprog.com/
Free trial fully featured version (several months)
Free "slightly crippled" version
Inexpensive pricing in $100-$200 range.
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Sauron
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FACIO freeware GUI front end for PC GAMESS and GAUSSIAN
http://www1.bbiq.jp/zzzfelis/Facio.html
See this website to believe it and it is FREE!
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Sauron
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I would say that blacklisting the Nobel winner who created the program they now flog, places Gaussian Inc. beyond the Pale as far as I am concerned.
I might use their software but never give them one thin dime for it.
While I am not an admirer of Abbie Hoffman I will paraphrase him and recommend that you "STEAL THIS SOFTWARE!"
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Sauron
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Caveat: I have not yet used any of these GUIs for PC GAMESS but I have installed most of them and will try them all once I get PC GAMESS 7.xx
installed.
All of these m.o. packages have idiosyncratic input files, keywords and conventions and except for AMPAC/MOPAC not a lot of commonality.
It should be noted that input formats require a certain rigor in preparation and proofing or these programs will barf all over them. Searching out a
simple error can be tedious. Remember you need to use a plain text editor (like Norepad) and NOT a word processor.
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Sauron
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RUNpcg Scripts (GUI front end for PC GAMESS)
http://dcbwww.unibe.ch/groups/schumacher/qc/RUNpcg.htm
Freeware!
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Sauron
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@Polverone, I thank you for the clickthrough to Gabedit.
I will give it a try.
I do not know why Alex Granovsky omitted it from his section on PC GAMESS Gui front ends on the PC GAMESS site (q.v.)
The PCGam page appears to just refer one on to the RUNpcg page, so I guess they are integrated.
If so that still leaves us with four PC GAMESS Guis, three of them free.
RUNpcg
Facio
Gabedit
and the not quite free
ChemCraft
Why not try them all?
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Sauron
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BTW the GaussView front end for GAUSSIAN and Gaussian98W was written by Dr Andy Holder of Semichem and is essentially the same molecular builder as
AmGui his front end for AMPAC which he maintains of course, being a veteran of the Dewar Group at UT Austin where both AMPAC and MOPAC originated.
Andy Holder is a very nice guy and is very friendly to all who are interested in comp-chem.
He also sells CODESSA which is my personal fave. QSPR/QSAR.
While Alan Katritzky has stated that its successor CODESSA PRO will not be sold to "home users" which rather irked me. CODESSA PRO is not sold through
Semichem.
[Edited on 11-1-2007 by Sauron]
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Sauron
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@Polverone, according to the Gabedit site you linked to,:
"For Windows users, please note that Gabedit work with WinGamess but not with PCGamess. '
Which certainly explains why it was absent from the PC GAMESS page.
I don't know anything about WinGAMESS as yet but I did notice that PCGamess had side by side benchmarks with WinGAMESS on same hardware and beat it
handily.
So now I will go look into WinGAMESS
Answers: see http://www.msg.ameslab.gov/GAMESS/dist.pc.html
There are FIVE different versions of GAMESS US compiled for PC, of which PC GAMESS from Moscow State Univ. is the only one which has been tested by
Ameslab (Iowa State) Gordon Group. Furthermore Gordon Group has not a single PC running Windows. All their PCs are MAC OS x or Red Hat Linux.
Therefore the Gordon Group cannot and will not answer any questions nor provide any support for any GAMESS under Windows.
It is pretty clear that they distance themselves from all such implementations except for PC GAMESS which ought to be suggestive to us all.
Anyone know of any freely available or pirated GUI for MOPAC 6?
Later versions of MOPAC have GUI front ends but are invariably owned by Fujitsu and are expensive. Furthermore almost all improvements over version 6
seem to focus on solid state (MOSOL) calculations. Which is great for the materials scientists but not very interesting for me.
[Edited on 11-1-2007 by Sauron]
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Sauron
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And @Polverone, I note with sadness the following notice on the NWChem website:
Please Note: In order to obtain NWChem, you must be a permanent faculty or staff member of the facility or institution you are associated
with. We can NOT accept User Agreements from students or post docs.
SO: NWChem is not available to amateurs at all. Not even US citizens inside the US. Permanent faculty and staff of institutions. I'd say that lets
most of us out.
Furthermore this is source code that must be ported to run on Windows, rather than being a precompiled executable. For non programmers this adds
appreciably to the learning curve.
Finally while the advent of petascale computing for quantum chemistry is indeed thrilling I do not see how amateurs are likely to avail themselves of
massively parallel computer systems. That is not cost free. I thought the object of amateur involvement in computational chemistry was to avoid the
costs of chemicals and apparatus and equipment, not to replace one money pit with a silicon money pit.
NWChem is interesting but I just don't see how it fits in with my interests in computational chemistry the way that some of these other packages do.
Or did I miss something in that announcement you posted?
And I can certainly see why this would be particularly exciting for someone embroiled in biological macromolecules research.
[Edited on 11-1-2007 by Sauron]
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Polverone
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The announcement that I copied (see bolded part) (suggests that the developers are considering open-sourcing NWChem, i.e. dropping the highly
restrictive licensing and allowing other people to work with and on it.
None of us can afford massively parallel systems at this time, but the projected roadmap for increased performance from desktop processors over the
next few years seems to call for increasing parallelism. As the number of cores on your machine goes up, the scalability of your software becomes more
important, and NWChem is highly scalable.
I'm not suggesting that amateurs buy and install their own HPC cluster in a miniature home data center. I'm suggesting that today, $2000 spent on
desktop hardware purchases 2-4 cores. 5 years from now that may be 8-16 cores. Actually, though it seems unlikely to see general use, Intel has
already fabbed a massively parallel, 80 core, teraflop-on-one-chip processor and it seems that their future plans do involve continual increases in parallelism. At some number of cores/processors I believe PC GAMESS will be unable to continue scaling efficiently
(at least not without substantial developer effort), while initially-slower codes like MPQC and NWChem will continue to scale, meaning they'll
eventually show higher performance on desktop machines with large numbers of cores.
Finally, although it may not run as well on Windows, NWChem does run on that platform and if it's open-sourced I'm sure there will be somewhere for
people to download precompiled binaries for their platform.
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Sauron
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@Polverone, thanks, and I hope you are right. PNNL is after all a federal lab and the present administration is not too keen on giving away very
advanced scientific software. The announcement indicated that the subject of open sourcing would be discussed at the Jan 25/26 meeting, not that it
was a done deal, and not exactly how it might be implemented. After all they are distributing source code now. '
I do take your point about increased parallelism in the immediate future (1-10 years) and the normal rule of thumb is what? Twice the power for half
the price every year or two. Extrapolate.
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Sauron
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I found a couple of third party freeware developments based on MOPAC that provide a GUI front end on Windows platform.
WinMOPAC 7.21 from a Russian academic team
and MoCalc from a Brazilian academic team. This one also is a front end for one version of GAMESS or another.
I will investigate and post here.
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Polverone
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| Quote: | Originally posted by Sauron
@Polverone, thanks, and I hope you are right. PNNL is after all a federal lab and the present administration is not too keen on giving away very
advanced scientific software. The announcement indicated that the subject of open sourcing would be discussed at the Jan 25/26 meeting, not that it
was a done deal, and not exactly how it might be implemented. After all they are distributing source code now. |
I'm not sure how much impact the current administration at the top would have this far down, and in any case it only has a couple more years. If PNNL
can take NWChem and make it open source, then they get:
1) a larger user base
1a) more NWChem literature citations from those new users
2) (potentially) more developers who would contribute features without being employed by PNNL -- I personally would be guarded about this because the
number of good theoretical chemists who are also good programmers and have time to work for free is probably small (bugfix contributions might be
realistic, though)
1 and 1a are the most important points in my mind, even though "open source" usually brings up images associated with point 2. At the end of the year
administrators have to be able to show how funds spent in their department contributed to PNNL's scientific mission. Changing NWChem's licensing would
negligibly affect its development/distribution costs while potentially expanding its user base, and hence scientific impact, quite considerably. Apart
from administrators, I'm sure the developers themselves would like to see their work receive as much recognition and use as possible.
If someone's trying to pick a computational chemistry suite, it's easier to try (and maybe stick with) a package that you can just click and download
than one which requires registration with a signed and approved license form.
MPQC was developed by Sandia and it's completely open, GPL'd and available from Sourceforge like every other program there. GAMESS US is developed by
Ames Laboratory, and while it's not as free as MPQC, it's still available after only a token registration process. NWChem is a weird holdout, even
among programs developed by national laboratories, in its extra-strict licensing. I hope and have reason to think that may change.
NWChem's greatest strength, compared to MPQC and GAMESS US, is its constant in-house use and development at PNNL. Last year I met a developer who was
working for the summer on NWChem, and he said that he could have worked on MPQC or GAMESS that summer, but MPQC struggled for funding and GAMESS was a
pain to work with because it's been mostly developed by a long string of post-docs and students who work on it for a few years then go elsewhere.
NWChem has a stable user and developer community at PNNL and its development goes hand-in-hand with new hardware evolution.
[Edited on 1-11-2007 by Polverone]
PGP Key and corresponding e-mail address
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Sauron
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Posts: 5351
Registered: 22-12-2006
Location: Barad-Dur, Mordor
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Yeah but GAMESS (and AMPAC/MOPAC) were 1980s codes originally, I don't know about the one from Sandia. MOPAC 6 was done while Jim Stewart was at the
USAF Academy (teaching) and that's why it is public domain. (The USAF makes that very clear in the intro to the manual).
I do hope you are right. I'll be happy to see NWChem freely available.
Meanwhile I just uploaded to the MadHatter FTP site, WinMOPAC 7.21 which is a GUI implementation of MOPAC 7 by PSU (Perm State University, Russian
Federation). The installation package is only 1 Mb and includes RasWin.
As a companion to this I also uploaded Dr Jeff Gosper's BabelWin applet, a file conversion utility for computational chemistry and molecular modelling
formats. Jeff and I used to correspond when he was at Brunel Univ. in the UK, later he went with Tripos, I don't know his present whereabouts. He was
the creator of ReView, a neat visualization tool for molecular vibration modes. I recommend it.
The url for the home page of this program is
http://www.psu.ru/science/soft/winmopac/index_e.html
This is freeware. Pending a closer look I will go out on a limb and say that this is AFAIK as close as you can get for free to MOPAC 2000 or MOPAC2002
from Fujitsu
Looks like you start with a Brookhaven PDB file (Protein Data Base) and go from there. This is basically the way I was doing it at the command line a
decade ago but I would really have loved to have had a GUI at that time. So, enjoy.
It's all about choices. Ab initio vs semiempirical, and then a veritable Baskin-Robbins of flavors and topings of each after that. Find one you like.
The number of free packages is much larger than it was a decade ago.
[Edited on 12-1-2007 by Sauron]
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Sauron
International Hazard
Posts: 5351
Registered: 22-12-2006
Location: Barad-Dur, Mordor
Member Is Offline
Mood: metastable
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MOCALC 2.2 a Freeware GUI Front End for Both MOPAC 6 and PC GAMESS
http://www.cce.ufes.br/anderson/mocalc.html
I have combined the setup file, the manual and a copy of the authors' article in the Journal of Computational Chemistry into a zip file and will
upload to MadHatter FTP forthwith.
This is the slickest GUI I have seenm and it bridges the gulf between the ab initio and the semiempirical MO packages very neatly by combining a
graphical user interface front end with utilities for file import, conversion and editing for both MOPAC 6 (which is included) and PC GAMESS (which
the user must obtain from the Gordon Group then place in appropriate directory per instructions provided in MoCalc.)
Like some other GUIs it employs the familiar tools Babel and RasMol as helpers. But it also is a front end for TINKER, about which I know nothing as
yet.
If you only want to have one GUI front end this is the solution.
And it is free.
[Edited on 12-1-2007 by Sauron]
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