[gmx-users] Ligand moves out of box during EM steps

raja raja_28 at fastmail.us
Wed Mar 22 06:17:23 CET 2006

I reposting the same query since not getting response for my previous
posting. In short
I am unable to restraint the ligand at its active site during
minimization, though I used position restrints
for all of the atom types of my ligand. At the end of simulation, it is
jumping out of active site and located
itself at the corner of the water box.

Kindly provide me the solution to retain the ligand at its original
position during minimization step!

With thanks !

  raja_28 at fastmail.us

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