[gmx-users] quantum chemistry interface
Pradip Kumar Biswas
p.biswas at csuohio.edu
Tue Jul 19 16:48:57 CEST 2005
Sergio's query was a nice and timely mail. We have recently developed
an interface of
Gromacs with the QM code CPMD (Car-Parrinello Molecular Dynamics). You
find the modified Gromacs-3.2.1 code in our website:
But to get the modified CPMD code (which is free) you have to wait till
their next release
(which is expected in 2-3 months or less) or have to get a CVS version
(where the qmmm
modification to work with Gromacs are already included) from one of the
since we are not authorized to re-distribute the CPMD code.
So far we have made the initial tests with some standard and
and a paper is on the way of publication in J. Chem. Phys. We are now
testing that for
proteins, for example, NOS.
The interface is developed based on the EGO-CPMD interface and has the
a) You can configure and make Gromacs for both MM and QMMM with an
flag --enable-qmmm while executing ./configure.
b) As of now we have automated the above feature for the OPLS force
it can be made available for all other force fields which Gromacs uses.
c) While doing QM, you can employ the parallel computation algorithm
Ps. Besides, I am aware that Gerrit has developed an interface of
Gaussian0X, MOPAC7 and GAMESS-UK. So you have lots of options!
On Jul 19, 2005, at 6:41 AM, Sergio A. Hassan (NIH) wrote:
> is there any way to carry out quantum chemical calculations with gmx?
> I mean, if there is already (or someone is trying to
> develop) any interface with some of the free QM package to carry out
> QM/MM calculations in combination with the gmx force-field.
> NIH, Bethesda, MD
> Sergio A. Hassan, PhD
> Staff Scientist
> Center for Molecular Modeling (CMM)
> Division of Computational Bioscience (DCB/CIT)
> National Institutes of Health (NIH)
> 9000 Rockville Pike, Building 12, Room 2049
> Bethesda, Maryland 20892
> E-mail: mago at helix.nih.gov
> URL: http://cmm.cit.nih.gov/~mago
> TEL: (301) 402-1382
> FAX: (301) 402-2867
> gmx-users mailing list
> gmx-users at gromacs.org
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
"Big things in a Simpler way!!"
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