[gmx-users] Protein-Ligand

RAHUL SURESH drrahulsuresh at gmail.com
Mon May 15 15:12:23 CEST 2017

Dear Users

I am tryjng to simulate protein ligand complex using charmm36ff for 100ns.
I found the ligand moving away from the protein around 55ns. I don't think
it s a pbc effect. Is there anything I have done wrong or Should I add any
additional commands.?
Await your valuable advice.

PS: Will the ligand move out of protein if the protein is over curved after

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