Dear All
Thank-you to those that responded to my query. For those of you
interested in the topic here is a copy of my original question and a
summary of the replies.
Craig.
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Does anyone know of a FREE molecular modelling software package that
can be used for energy minimization and calculation of
tensors/shifts/efgs, particularly for heteronuclei.
There are commercial packages available (e.g. Gaussian, Spartan) but
I'm looking for something that is preferably free-to-all but at least
free-to-academics (and students).
----------------------------
I'm not sure if this covers all of your needs but try NAMD:
http://www.ks.uiuc.edu/Research/namd/
I don't know if it is available to folks outside the US but I think it
is. I know of at least two Australian groups that use this package.
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I'm very interested in your findings.
I've gotten the idea that the program Tinker fits the bill, but I
haven't investigated thoroughly.
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I think these links might be useful:
XPLOR-NIH: http://nmr.cit.nih.gov/xplor-nih/
TENSOR2: http://www.bionmr.com/forum/showthread.php?t=54
----------------------------
I know about one freely available (at least for academics, but might
for
everyone) quantum chemistry software, and that is DALTON.
Unfortunately
I can't tell you much more about the program, as I don't do
calculations
myself, but my colleagues use it frequently to calculate NMR
parameters.
More information can be found at:
http://www.kjemi.uio.no/software/dalton/dalton.html
----------------------------
You might struggle, but have a look at what Gaussian do for academics.
For energy minimisation, try Corina
(
http://www.molecular-networks.com/online_demos/corina_demo) . It’s
small, fast, and pretty good. Again, you’ll need to look into support
for academics.
----------------------------
I have for some time been using GAMESS
(
http://www.msg.ameslab.gov/index.html), over the past couple of years
I have seen them include support for GIAO calculation for NMR. I have
typically used GAMESS for optimizations and properties - routinely I
work at B3LYP/6-31G(d) level.
GAMESS itself is not graphical, but I will typically use a graphical
program to draw the 3d structures (eg ACDLABS chemsketch free), so I
get a list of atoms and their 3d coordinates. Then using a text editor
I can create input files for gamess. There are several programs for
visualizing the output from gamess.
I believe the program macmolplt is a nice graphic interface, and
wingamess will run under windows. I'm afraid I have not used
macmolplt, my experience is with the program molden under linux when I
have needed to visualize things.
----------------------------
As far as modeling is concerned you can use Chimera, pymol and molmol.
These are free packages. Just google it.
For the energy minimization & molecular dynamics calculations you can
use Xplor-NIH or CNS. These programs are also available free for
academics.
----------------------------
GAMESS is an excellent package, and free. Jan Jensen has done some
impressive work with it.
The GAMESS site is:
http://www.msg.ameslab.gov/GAMESS/
Jan’s site is:
http://propka.ki.ku.dk/~jhjensen/
Depending on what you want to do, you may want to get TINKER as well:
http://dasher.wustl.edu/tinker/
----------------------------
http://www.msg.chem.iastate.edu/gamess/
----------------------------
It's funny that you should ask! I was just told this week that Dalton
is
available for free download. I used this software about 10 years ago
and
it seemed to be good, albeit not to user friendly for a novice. It may
have changed a lot since then though; I have yet to try the latest
version. Here is their link:
http://www.kjemi.uio.no/software/dalton/dalton.html
----------------------------
I believe that GAMESS (and GAMESS-UK) were free in the past. It was
possible to do HF/DFT geometry optimisations.
Not sure about the CSA
tensor calculations - I use Gaussian for this.
----------------------------
Jan Jensen has also created this site for GAMESS users:
http://molecularmodelingbasics.blogspot.com
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Received on Thu Jan 07 2010 - 23:41:23 MST