Re: position restraint only certain residues during minimization

From: Brian Radak (brian.radak_at_gmail.com)
Date: Tue Apr 02 2019 - 11:31:49 CDT

It sounds like you want the (unfortunately named) "constraints" keyword (it
actually applies harmonic restraints).

HTH,
BKR

P.S. There was some consensus a while back to deprecate this name or at
least to add and encourage use of an alternate naming scheme - is there
still desire for this among users?

On Tue, Apr 2, 2019 at 12:16 PM Akshay Prabhakant <
akshayresearch16_at_gmail.com> wrote:

> I am trying to minimize a system that contains many residues(418 from the
> main protein, some counterions and rest all are water molecules). How to
> proceed with restraining only these 418 residues, i.e. just position
> restraint the protein in the configuration file? Thanks in advance.
>

This archive was generated by hypermail 2.1.6 : Thu Sep 19 2019 - 23:20:28 CDT