If there isn't one in the forcefield already, then it is something that you have to parameterise yourself.
Catch ya, Dr Dallas Warren Pharmacy and Pharmaceutical Sciences Monash University A polar bear is a Cartesian bear that has undergone a polar transformation -----Original Message----- From: [email protected] on behalf of jayalakshmi sridhar Sent: Wed 9/16/2009 4:32 AM To: [email protected] Subject: [gmx-users] G96 bond, angle and dihedral types for unusual covalent linkages Dear GROMACS Users, I have a protein in which the S-atom of a cysteine residue is bound to the Fe atom of Heme residue by a covalent bond. I need to specify the G96 bond, angle and dihedral types in the .top file. Where can I find this information. Thanks for the help. Jaya.
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