[gmx-users] simulation in DMSO

Justin A. Lemkul jalemkul at vt.edu
Tue Sep 16 03:54:39 CEST 2008

prasun kumar wrote:
> dear users,
> I am trying to do a simulation of protein in DMSO,but failed to run it.I 
> am getting error while running grompp.
> I got one suggestion of modifying dmso.itp file so that it looks like 
> methanol.itp.That modification is related to the addition of mass and 
> charge of dmso
> but I am not getting any clue how to do.
> please help me in overcoming this problem.

Without seeing your dmso.itp file or the actual error message, it is impossible 
to give any useful advice.


> thanx in advance
> -- 
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Justin A. Lemkul
Graduate Research Assistant
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080


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