[gmx-users] position restraints
David van der Spoel
spoel at xray.bmc.uu.se
Thu May 11 20:23:33 CEST 2006
David Mobley wrote:
> Dear all,
> I'm trying to figure out if there is currently a way to calculate the
> position restraint energy (for example, if I'm using a posre.itp file
> to harmonically restrain some atoms) on the fly. Can anyone give me
> some pointers? I haven't turned up anything useful on this since 2001
> on the mailing list.
> In particular, I would *very much* like to be able to somehow get the
> position restraint energy without having to save trajectory snapshots
> and reprocess the trajectory somehow, as I need to get the position
> restraint energy every 0.2 ps or so over fairly long trajectories, and
> I would rather not have to save trajectory snapshots this often to
> Will I have to modify the code to get this, or is there something more
> straightforward I can do?
It's not entirely clear to me what you want. If you apply position
restraints you get the energy.
Where's the problem?
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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596, 75124 Uppsala, Sweden
phone: 46 18 471 4205 fax: 46 18 511 755
spoel at xray.bmc.uu.se spoel at gromacs.org http://folding.bmc.uu.se
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