[gmx-users] gmxdump to check the position restraints
spoel at xray.bmc.uu.se
Fri Mar 25 08:56:06 CET 2005
On Fri, 2005-03-25 at 09:27 +0800, Jian Zou wrote:
> Hi all,
> I was told position restraints could be checked using "gmxdump -s
> topol.tpr", and search for POSRES
> I did so to my .tpr file, as follows
> functype=POSRES, pos0A=( 2.70400000e+00, 2.25000000e+00,
> 5.15799999e+00), fcA=( 1.00000000e+03, 1.00000000e+03, 1.0
> 0000000e+03), pos0B=( 2.70400000e+00, 2.25000000e+00, 5.15799999e+00),
> fcB=( 1.00000000e+03, 1.00000000e+03, 1.00000000e+03)
> How could I know which atom the function POSRES is applied to? based on the
> position vector? Is there some correspondence between the number following
> "functype" and the atom number in the .gro?
seek further down in the tpr file, to see which atoms have this posres
> Thanks in advance.
> Jian Zou
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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://xray.bmc.uu.se/~spoel
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