[gmx-users] Ligand breaks!
r.k.badhan at stud.man.ac.uk
Mon Dec 15 13:51:02 CET 2003
I'm running a simulation with a ligand and protein.
When running a EM on the ligand - protein complex, mdrun
complains of 1-4 interactions (which I'm having a nightmare trying
to fix) but also, when the run finishes (without converging) the
protein is intact, but the ligand is distorted, with bonds here there
Is there any way I can freeze the ligand and run the EM with the
ligand in the active site, but not actually including the ligand?
School of Pharmacy and Pharmacetical Science
The University of Manchester
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