Dear Tsjerk,
Thank you very much. You are always ready to help.
I have understood and taken your note : "Whether it makes sense is another
question. The dynamics is usually coupled throughout the protein."
With very best regards,
Niyaz
----- Original Message -----
From: Tsjerk Wassenaar
To: Discussion list for GROMACS users ; niyaz.sabir
Sent: Monday, October 06, 2014 1:13 AM
Subject: Re: [gmx-users] constraint and restraints
Hi Niyaz,
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.
Cheers,
Tsjerk
On Sun, Oct 5, 2014 at 10:03 PM, niyaz.sabir <niyaz.sa...@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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