[gmx-users] crystal ligand-protein complex

Alberto Malvezzi malvezzi at iq.usp.br
Mon Sep 26 16:28:41 CEST 2005

Dear friends,
I am trying to make my simulation reproduce the same conformation found 
in a crystal ligand-protein complex structure (for validation purpose).
Does anyone have experience with this?
At what temperature should I run my simulation?
Should there be any special constraints?
Thanks for the help.

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