[gmx-users] Performing a MD with PR

[Nuno R. L. Ferreira]

>        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
constraining?

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.

Regards,
Nuno


>
> _______________________________________________
> gmx-users mailing list
> gmx-users at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-users
> Please don't post (un)subscribe requests to the list. Use the
> www interface or send it to gmx-users-request at gromacs.org.
>
>