[gmx-users] Which Gromos96 FF to choose for a protein complex(Mn in active site; GDP, GPX as ligand)

Zhenting Gao zhentg at 163.com
Wed Oct 20 16:08:40 CEST 2004

Dear  gmx-users,         

Gromos96 FF have 3 subtype: ff43a1,ff43a2,ff43b1. I will not use ff43b1 because it is for vacuum environment. But how to choose between 43a1 and 43a2?

Furthermore, OPLS is highly recommended by some expert. Maybe I should choose OPLS? Could anyone give me some help on how to make an OPLS topology file.


Yours sincerely,           
Zhenting Gao           
zhentg at 163.com            

Drug Discovery and Design Center,           
Shanghai Institute of Materia Medica,           
Chinese Academy of Science           
P.R. China         
URL http://www.dddc.ac.cn/group/zhentg.htm         

More information about the gromacs.org_gmx-users mailing list