[gmx-users] umbrella pull code

Christian Schauz schauz at itt.uni-stuttgart.de
Mon Sep 26 16:55:27 CEST 2005

Hi all!

I try to pull the three ends of my large molecule at the same time with the 
umbrella pulling code. But it seems to me that only one group can be pulled 
in the right direction and the two other groups are just moving as they like.
What is wrong with my input file?
How can I pull different groups of one molecule into different directions at 
the same time?

my pull.ppa:
verbose                  = no
runtype                   = umbrella
group_1                  = 53MEM
group_2                  = 1MEM
group_3                  = 81PVU
reference_group      = 26DIX
k1                          = 10000
k2                          = 10000
k3                         = 10000
pos1                     =  3   0   0
pos2                     =  0  -3   0
pos3                     =  0   3   0


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