Re: [AMBER] Multiple restraint masks

From: Jio M <>
Date: Tue, 26 Nov 2013 20:19:00 -0800 (PST)

Dear David

Sorry for jumping from my mail to here. Looks like Michael and me have same problem. In sec 6.13 it uses igb=0;
does it work fine with explicit waters as well?


On Tuesday, November 26, 2013 10:53 PM, case <> wrote:
On Tue, Nov 26, 2013, Jason Swails wrote:
> >
> > Is it possible to employ multiple restraint masks within the same
> > simulation? For instance, if one has a protein with three domains and you
> > wish to restrain a subset of atoms within each of these domains, can you
> > restrain each subset independently so that inter-subunit motion is not
> > affected?

See Section 6.13 of the Amber12 manual, which allows you do do a version
of this sort of calculation.  (This is usually a better approach than that
suggested by Jason in his earlier email.)


AMBER mailing list
AMBER mailing list
Received on Tue Nov 26 2013 - 20:30:03 PST
Custom Search