[gmx-users] Regarding trjconv
jalemkul at vt.edu
Sun Dec 2 17:37:42 CET 2018
On 12/2/18 11:22 AM, Ali Khodayari wrote:
> Dear all,
> I am trying to re-center and re-orient an md resulted solute in a box. Yet,
> I need the box to hold its position and I only need a group of atoms to
> align along z-direction. Trjconv centers the group in the box but the
> desired sub-group has a slight inclination which is needed to be oriented
> along z axis. Is there any particular trick to do this? Maybe in combination
> with editconf?
trjconv -fit with a suitable index group that defines the orientation
Justin A. Lemkul, Ph.D.
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