[gmx-users] Re: gmx-users Digest, Vol 75, Issue 117 (was: The grompp problem!!)

Justin A. Lemkul jalemkul at vt.edu
Mon Jul 26 01:12:09 CEST 2010

Yuranat Saikatikorn wrote:
> then what is the force field that suitable for my work?

The problem is that you're mixing force fields.  PRODRG generates 
ffgmx-compatible topologies (the quality of which may be questionable), and 
you're trying to combine it with a Gromos96 force field.  That's not a good 
idea; you have to be consistent.  The PRODRG beta server produces 
Gromos96-compatible topologies (with the same caveats about accuracy).



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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