[gmx-users] difference in force fields.

Justin A. Lemkul jalemkul at vt.edu
Fri Nov 18 06:18:32 CET 2011

swati patel wrote:
> helo justin,
> yess since i am dealing with a complex,so i generated protein topology 
> using gromos96 43a1 force fields and for ligands,obtained topology using 
> PRODRG which uses gromos 87 force fields.
> How to obtain similar force fields topologies since PRODRG only works 
> with gromos87 force fields and in gromacs i choosed optipn (9)i.e.gromos 
> 96 force fields.??

This is not true.  There is a newer PRODRG server that creates topologies for 
Gromos96.  Their quality is not particularly high, as noted on this list on a 
weekly basis, and in the literature.  Please see the paper linked from:




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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