[gmx-users] Change restraints during md
mkolin at iimcb.gov.pl
Tue Feb 28 13:12:09 CET 2006
I wonder is there a way for turning off the distance restraints during the md simulation.
I'm currently investigation different binding modes of a small
ligand inside the active site of the receptor protein.
I use restraints to force a proper orientation of ligand
inside the active site during the first stages of the simulation.
Then I would like to slowly turn off the restraints between protein and small
molecule (without a rapid change in distance restraints force) to
investigate the complex stability.
Maybe someone knows how to implement
it in Gromacs code? Please give me some advice.
Thank you for help.
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