[gmx-users] spurious forces while doing pulling simulation
kgp.amit at gmail.com
Mon Jan 17 20:39:08 CET 2011
I am trying to do pulling simulation. Following are the pull parameters
pull = umbrella
pull_geometry = direction
pull_vec1 = 0 0 1
pull_group1 = RNA
pull_rate1 = 0.01
pull_k1 = 1000
pull_start = yes
Everything works fine until the pull group COM reaches half the box length.
The COM position changes by the box length and that causes huge force on the
group. What should i do to fix this ? Also i am using NPT coupling.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users