[gmx-users] gmxdump to check the position restraints
zouj01 at mails.tsinghua.edu.cn
Fri Mar 25 02:27:15 CET 2005
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?
Thanks in advance.
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