[gmx-users] ElecStatic for two residues and mdrun rerun issues

raja raja_28 at fastmail.us
Tue Nov 21 10:42:35 CET 2006

Hi gmxions,

I am interested in calculating electrostatic potential between chosen
residues (Two amino acid) versus function of simulation time. To do that
I have created two groups for two residues in index file and want to do
“mdrun rerun” further. This is where I struggle; I am looking for some
help to understand what is the mandatory adjustment in parameters to be
effected before doing "mdrun rerun". I saw some replies regarding this
issue by saying, “setting bonded and LJ parameter to zero” and more.
Kindly tell me the steps to be followed.

With thanks!
  raja_28 at fastmail.us

http://www.fastmail.fm - IMAP accessible web-mail

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