[gmx-users] G96 bond, angle and dihedral types for unusual covalent linkages
Dallas B. Warren
Dallas.Warren at pharm.monash.edu.au
Wed Sep 16 03:37:07 CEST 2009
If there isn't one in the forcefield already, then it is something that you have to parameterise yourself.
Dr Dallas Warren
Pharmacy and Pharmaceutical Sciences
A polar bear is a Cartesian bear that has undergone a polar transformation
From: gmx-users-bounces at gromacs.org on behalf of jayalakshmi sridhar
Sent: Wed 9/16/2009 4:32 AM
To: gmx-users at gromacs.org
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.
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