sangeeta at bic.boseinst.ernet.in
Fri Jan 19 15:25:56 CET 2007
I have three questions,
My protein has +2 charge, so I added two Cl atoms through the program
genion and subsequently edited the topol.top file, in spite of that while
running mdrun it gave an error that "FATAL error, CL atom type can not be
found",I can not understand the problem.
I wanted to include PBC in my simulation so in the pr.mdp file as well
in md.mdp file I wrote PBC=xyz , am I correct? How can I know that PBC is
being included in my simulation?
In spite of having dssp and running it I can not get the .xpm files.
How can I generate those files?
Waiting for your reply.
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