[gmx-users] Energy minimization of an UNKNOWN molecule.

Victor Rosas Garcia rosas.victor at gmail.com
Sun Nov 2 16:45:55 CET 2014

just put the itp file in your working directory, and include it in the
top file of your system, so that Gromacs can find it.

Hope this helps.


2014-11-02 8:54 GMT-06:00 Kalyanashis Jana <kalyan.chem.in at gmail.com>:
> Dear all,
> I am trying to run a gromacs simulation using an .itp file of an unknown
> molecule ( non protein and DNA). I don't want to put the .itp file in a
> forcefield folder and I would like put it in my working directory. Can you
> please tell me, what is procedure to finish the energy minimization? Please
> help me..
> Thanks in advance,
> Kalyanashis
> --
> Kalyanashis Jana
> email: kalyan.chem.in at gmail.com
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