[gmx-users] pull code: constraint forces
davide.ruffoni at email.it
Mon Mar 22 13:21:01 CET 2004
Hi, I'm trying to constraint the distance (with the pull code) between two
atoms that are part of the same molecule for which no bonds are constrained.
The problem is that the constraint force doesn't seem reliable. Here is my
; pull parameters
verbose = no
runtype = constraint
group_1 = a_2587
reference_group = a_1
reftype = com
reflag = 1
pulldim = N N Y
constraint_direction = 0 0 1
constraint_rate = 1
Is it possible to constraint the distance between two atoms belonging to the
same molecule and monitor the constrained force in this way?
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