[gmx-users] Re: specifying the direction of Pull in US
Justin A. Lemkul
jalemkul at vt.edu
Sat Jul 7 16:53:58 CEST 2012
On 7/7/12 12:15 AM, Raj wrote:
> Thanks for ur suggestion Justin,
> I'm facing trouble in setting that vector, actually I cant figure out how
> can i set up a vector. Is there any easier way with which i can set up a
> vector. Thanks
It can be set simply to the difference in the (x,y,z) coordinates of the COMs of
the two groups. You can calculate the COM position of each group with g_traj
-ox -com -x -y -z.
Alternatively, if you use "pull_geometry = distance" and set "pull_dim = Y Y Y"
then the pulling direction is the vector between the two groups in all dimensions.
Justin A. Lemkul, Ph.D.
Department of Biochemistry
jalemkul[at]vt.edu | (540) 231-9080
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