[gmx-users] Change restraints during md

Michal Kolinski mkolin at iimcb.gov.pl
Tue Feb 28 13:12:09 CET 2006

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 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.
Best wishes.

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