[gmx-users] About Bond breaking and usage of constraints
vidhya sankar
scvsankar_agr at yahoo.com
Wed Sep 12 19:34:05 CEST 2012
Dear justin ,
Thank you fro your Reply
I am doing MD for Cyclic poly Peptide With ARG as N-termina and PRO as C-terminal . I have run pdb2gmx it is oak. . I have solvated and added ions successfully
But when i Run the Energy Minimization The Bond between N atom of ARG and C atom of PRO is broken .
What Should i Do To keep this Bond Through entire EM and MD ? Can i Use Constraints option in topology file
if i need to use Constraints option What is the Syntax ? Also The Bond is not constructed between N atom and C atom of terminal ARG and PRO residues in Topology
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