From: David van der Spoel <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: Discussion list for GROMACS users <[email protected]>
Subject: Re: [gmx-users] Are the constraint forces included
inthe forcesoutputed in the
Date: Fri, 05 Jan 2007 10:40:18 +0100
Berk Hess wrote:
From: "Pu Liu" <[EMAIL PROTECTED]>
Reply-To: Discussion list for GROMACS users <[email protected]>
To: [email protected]
Subject: [gmx-users] Are the constraint forces included in the
forcesoutputed in the trr file? Date: Fri, 05 Jan 2007 00:34:03 +0000
Dear GROMACS list members,
Could you please tell me if the constraint forces are included in the
forces outputed in the trr file, or just used to propagate the system?
Constraint forces are not included.
We should state this somewhere in the manual.
Berk.
I wondered about this before as well. Shouldn't we include them anyway?
It is quite important when you use the forces for e.g. computing a
You don't want to compute PMF from the forces in the trr file.
You need a lot of sampling for a PMF and the trr would become far
to big.
Currently we have the pull code and free energy code, both with
umbrella sampling and constraints for determining PMF's.
I prefer to have F=-grad V in the trr file and not the constraint forces.
Berk.
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