[gmx-users] topology in local?

Chandan Choudhury iitdckc at gmail.com
Wed May 21 11:37:55 CEST 2014

Dear Nicola,

Any number of users can use the top directory, with the choice of his/her
force field.
If anyone wants to edit the top files, then he can copy the top directory
to somewhere and use the GMXLIB variable.

You can use the GMXLIB environment variable, and point your top directory's
path to it. For more details  refer


On Wed, May 21, 2014 at 2:52 PM, Nicola Staffolani
<n.staffolani at unitus.it>wrote:

> Dear GROMACS user community,
> I have the following problem: I would like to let a simulation run on a
> computer where another simulation, prepared by another user, is already
> running; my simulation and the simulation of the other user need different
> topologies (I mean, for example, the files ffbonded.itp and ffnonbonded.itp
> files stored in /usr/share/gromacs/top/forcefield.ff are different; or, to
> make things more clear, let's suppose as a condition that user 1 needs to
> use charmm27.ff and user 2 gromos43a1.ff). Does anybody know of any
> solution where the number of computers is kept constant? What would happen,
> for example, if I would put my topology files inside my local working
> directory?
> Thank you very much in advance,
> ​Nicola​
> --
> Nicola Staffolani PhD
> Biophysics & Nanoscience Centre CNISM <http://www.unitus.it/biophysics>
> Università della Tuscia
> Largo dell'Università s.n.c., I-01100 Viterbo
> email: n.staffolani at unitus.it
> tel.: +39 0761 35 70 27; fax: +39 0761 35 71 36
> --
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Chandan Kumar Choudhury
National Chemical Laboratory, Pune

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