[gmx-users] distance constraints
mkolin at iimcb.gov.pl
Mon Feb 20 18:07:03 CET 2006
Thank you for advice. In my case I have receptor protein with a ligand inside the active site of the receptor.
I need to constrain distance between one of the receptors atom and one of the ligands atom to
force a proper orientation of the ligand during the simulation. As I understand I have to
combine both topologies (for receptor and ligand) and then put it in a single *.tip file.
Is there a simple way to rewrite/renumber all the atoms of the ligand?
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