[gmx-users] help

Weihua Li whli at mail.shcnc.ac.cn
Wed Dec 4 11:27:18 CET 2002

Dear gmx-usersAll,
     I am now carrying out some research of cytochrome P450 using Gromacs3.1.
     I'd like to define a "bond" between heme Fe and S of Cys in the prtein.however,there are no ff parameters on Fe-S bond,angles,dihedrals in gmx or gromos96 force field. 
    Anybody has experience about it?
    All suggestions are appreciated. 

Best regards                 
Weihua Li
 Center for Drug Discovery & Design     
 State Key Laboratory of Drug Research
 Shanghai Institute of Materia Medica
 Chinese Academy of Sciences
 294 Taiyuan Road
 Shanghai 200031
 People's Republic of China
 E-mail: whli at mail.shcnc.ac.cn 
 Phone: 86-21-64311833-615/222(Lab)
 Fax: 86-21-64318401

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