[gmx-users] GROMOS96 53a6 and PRODRG topologies

Justin A. Lemkul jalemkul at vt.edu
Tue Feb 14 13:56:05 CET 2012

xiaojiong wrote:
> Dear:
>     My receptor is membrane proteins,the I get protein-ligand complex.I 
> want to do MD simulations in DPPC.Can I use the GROMOS96 53a6 force 
> field modified in order to 
> include Berger’s parameters for lipids?

Sure, but there are other choices, as well.

> The topology for the ligand was created employing the server PRODRG 2.5 Beta.
> How to change the charges?




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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