Dear gmxers,
I am performing COM pulling using GMX4.0.7, to obtain the PMF as a function of
distance between the COMs of two molecules. However, quite strange resuluts are
generated, i.e., the distance can not be fixed at the value defined by
pull_init1. The pull opinions are given below. Could you please tell me how to
deal with this? Thanks a lot for any reply.
Chaofu Wu
;Pull opinions
pull = constraint
pull_geometry = distance
;pull_dim = Y Y Y
pull_group0 = r1
pull_group1 = r2
pull_nstxout = 0
pull_nstfout = 5
pull_init1 = 0.80
------------------
Department of Chemistry and Materials Science
Hunan University of Humanities, Science and Technology,
Loudi 417000, the People's Republic of China (P.R. China)
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