[gmx-users] Problem with Charmm in gromacs

Justin A. Lemkul jalemkul at vt.edu
Thu Apr 29 15:23:54 CEST 2010

Fabrizio Marinelli wrote:
> Hi all,
> I have downloaded the latest git version of gromacs (yesterday) in which
> it is possible to use the charmm27 force field, I constructed the topology
> for my protein using the pdb2gmx program, everything goes ok also with the
> solvation, but then when i run the MD i notice that coulomb and LJ
> interaction are 0 and also the protein consequently unfold.
> Did any of you found this kind of problem? Could some of you rpopose
> eventually a solution?

Can you post your .mdp file?


> Thanks in advance,
> Fabrizio
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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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