[gmx-users] g_wham to support 3 dimension?
leehk at umich.edu
Sat Jan 7 17:00:19 CET 2006
I'm trying to do umbrella sampling with the distance restraint between
COMs of two helix peptides. I guess it can be done by using ppa file
below. Then, I got three dimensional output, but g_wham can only
support one dimension. Is there any version of g_wham to support pdo
file having three dimensional output ? Or, is there any way I can do
runtype = umbrella
group_1 = KID2
pulldim = Y Y Y
reftype = COM
k1 = 10000
pos1 = 1 0 0
I appreciate your help in advance.
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