[gmx-users] pull distance vs direction?
alexmathewmd at gmail.com
Mon May 7 09:36:15 CEST 2018
Hi to all,
Is there any theoretical difference between pull_coord1_geometry =
distance pull_coord1_geometry = direction (distance vs direction) other
than simple distance pulling and pulling in specific direction.?
I used to pull "distance" for a water molecule to transport through the
cyclic peptide nanotube, it didn't work as expected (water moves away from
the CPN and oscillates along the y-axis). When I used pull "direction"
water moves freely through the channel.
Can anyone tell me what is happening here..?
More information about the gromacs.org_gmx-users