[gmx-users] constraint and restraints
tsjerkw at gmail.com
Sun Oct 5 22:13:39 CEST 2014
You can set position restraints for all atoms not in that residue range.
Whether it makes sense is another question. The dynamics is usually coupled
throughout the protein.
On Sun, Oct 5, 2014 at 10:03 PM, niyaz.sabir <niyaz.sabir at gmail.com> wrote:
> Dear GROMACS users,
> Is it possible with Gromacs and how could be done a simulation keeping
> almost all protein residues fixed except for instance resi 361-372 ? Will
> the extraction of resulting rmsd for each residue give some knowledge
> regarding its flexibility (mobility) ?
> Regards, N.S.
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Tsjerk A. Wassenaar, Ph.D.
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