[gmx-users] Pull code

Gavin Melaugh gmelaugh01 at qub.ac.uk
Wed Jun 30 18:49:05 CEST 2010

Hi Justin

Thanks. If I use the pull_geometry = direction I would go for the
following jus t to pull the molecules together in the z direction.

pull        = umbrella
pull_geometry = direction
pull_start = yes
pull_ngroups = 1
pull_group0 = cage_1
pull_group1 = cage_2
pull_vec1 = 0.0 0.0 -1.0
pull_rate1 = 0.01
pull_k1 = 1000

Does this seem reasonable? Also in the pull_rate what is meant by the
'rate of change of the reference position'? (Is it the position of the
reference group, if so what if I don't want it to change?)



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