Qin Qiao wrote:
2011/1/20 Justin A. Lemkul <jalem...@vt.edu <mailto:jalem...@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.
-Justin
Thanks. But I cannot find the new forcefield when I used pdb2gmx.. the
folder of ff is named 'PACE.ff'
It must also contain a forcefield.itp file to be recognized, and ultimately, to
work at all. I did a test of minimum requirements, and only after I added a
dummy forcefield.itp file to the test.ff subdirectory did pdb2gmx recognize the
new force field.
-Justin
Best,
Qin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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--
========================================
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
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
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