[gmx-users] quantum chemistry interface

Pradip Kumar Biswas p.biswas at csuohio.edu
Tue Jul 19 16:48:57 CEST 2005

Hi All,

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 
CPMD developers
since we are not authorized to re-distribute the CPMD code.

So far we have made the initial tests with some standard and 
non-standard systems
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 
field but
it can be made available for all other force fields which Gromacs uses.

c)  While doing QM, you can employ the parallel computation algorithm 
of CPMD.

Ps. Besides, I am aware that Gerrit has developed an interface of 
Gromacs with
Gaussian0X, MOPAC7 and GAMESS-UK. So you have lots of options!


On Jul 19, 2005, at 6:41 AM, Sergio A. Hassan (NIH) wrote:

> Hi,
> 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.
> thanks
> sergio
> 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
> _________________________________________
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Pradip K. Biswas, PhD.
Research Associate, Department of Chemistry;
Cleveland State University, Ohio-44115
Phone: 1-216-875-9723
"Big things in a Simpler way!!"
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