Message: 5
Date: Tue, 15 Mar 2011 07:17:28 -0700 (PDT)
From: Michael Brunsteiner<mbx0...@yahoo.com>
Subject: [gmx-users] pull forces
To: gmx users<gmx-users@gromacs.org>
Message-ID:<613152.30411...@web120517.mail.ne1.yahoo.com>
Content-Type: text/plain; charset=us-ascii
Dear all,
does anybody know what the forces that are saved
in the f*xvg files from the pull-code actually are? are these:
1) the (sum of the) forces due to the normal non-bonded interactions
in the system acting on the ref and the the full groups.
2) only the forces from the harmonic restraint.
3) the sum of both?
if you mean the pullf.xvg it's 2. only the force from the harmonic
restraint (if you're using 'pull=umbrella')
i just did a test writing out the forces from the trajectory
file, and looking at the relevant forces (the ones in the z-dimension
in my case, as i use pulldim N N Y and constrain the groups to stay
put in the x and y dimensions) it seems as if the forces on the
pull group are oscillating as expected, but the forces on the
reference group are close to, but not exactly(!) zero.
i am not sure how to interpret this ...
cheers
Michael
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