[gmx-users] position restraints and minimizers
David van der Spoel
spoel at xray.bmc.uu.se
Wed Jan 7 10:31:00 CET 2004
On Wed, 2004-01-07 at 07:07, Malcolm Gillies wrote:
> Hi --
> do any of the minimizers in gromacs (3.1.4, 3.2.0 or CVS versions) work
> with position restraints?
> I'm trying to duplicate a published CHARMM protocol that begins with a
> C-alpha-restrained CG minimization of a PDB structure.
yes, that should work. since these are harmonic forces they are well
I fixed the bug you mentioned before in pos. res. in grompp. thanks for
> Malcolm Gillies <Malcolm.B.Gillies at anu.edu.au>
> Postdoctoral Fellow, Computational Proteomics and Therapy Design Group,
> John Curtin School of Medical Research, Australian National University
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David van der Spoel, PhD, Assist. 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://xray.bmc.uu.se/~spoel
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