[gmx-users] pull distance vs direction?

Alex Mathew 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..?

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