[gmx-users] How to install a new Forcefield in Gromacs 4.5.3

Justin A. Lemkul jalemkul at vt.edu
Thu Jan 20 15:12:14 CET 2011

Qin Qiao wrote:
> Dear all,
> I would like to try a new forcefield in Gromacs 4.5.3. What should I do 
> after I copied the ff to /share/gromacs/top directory? It seems the 
> original FF.dat doesn't exist in 4.5.3.. Could you give me some help?

pdb2gmx detects forcefield directories by searching for names that end in .ff, 
then looking in that directory for a "forcefield.doc" file that contains a brief 
description of the force field.


> Best,
> Qin


Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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