[gmx-users] How to install a new Forcefield in Gromacs 4.5.3
qiaoqin47 at gmail.com
Thu Jan 20 15:16:21 CET 2011
2011/1/20 Justin A. Lemkul <jalemkul at vt.edu>
> 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.
Thanks. But I cannot find the new forcefield when I used pdb2gmx.. the
folder of ff is named 'PACE.ff'
> Justin A. Lemkul
> Ph.D. Candidate
> ICTAS Doctoral Scholar
> MILES-IGERT Trainee
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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