[gmx-users] Performing a MD with PR

Nuno R. L. Ferreira nunolf at ci.uc.pt
Wed May 19 20:18:52 CEST 2004

>        Hi folks,
>        Does someone knows the procedure to perform a MD in GROMACS
> restraining  the protein atoms, with exception of the ones in the active
> site region ????

Hi Tanos

Restraining in what sense? Position restraining, inter-atom distance

I suppose that if you know what are the active residues, you just want to
put restraints/constraints on the others, not forgetting to give "some
flexibility" to those near the active ones.


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