[gmx-users] Change restraints during md
mkolin at iimcb.gov.pl
Tue Feb 28 15:30:19 CET 2006
Thank you for your advice.
Yes, I thought about making series of runs with different forces for restraints.
I wonder if restarting from trr files gives me perfect continuation for the runs.
> Hello all.
> 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
> 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.
You could do it in a stepwise fashion, varying the .top file only for
successive restarts, rather than tweaking with the C code.
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