[gmx-users] constraint pulling
ester.chiessi at uniroma2.it
Mon Jan 24 12:33:49 CET 2005
I'd like to make shorter the distance between two groups in my system.
I used pull code with the following parameters:
verbose = no
runtype = constraint
group_1 = a_1537-1544
reference_group = a_977-984
constraint_direction = 0 0 1
constraint_rate = -1
My question is:
is it correct to use a constraint_rate <0 to bring nearer groups?
If I use 'constraint_rate = 1' the distance between groups become longer,
but the calculation with 'constraint_rate = -1' give error after about 600
Perhaps the constraint_rate is too high ?
Thanks for any help
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