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

[Zhenting Gao]

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.
   
Thanks.




　　　　　　　           
　　　　　　　　　　           

Yours sincerely,           
Zhenting Gao           
zhentg at 163.com            
2004-10-20     

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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