[gmx-users] Pull code

Alex alexanderwien2k at gmail.com
Fri Feb 22 06:19:29 CET 2019

Dear all,
In short;
I wonder if it is possible to ask the pull code in non-equilibrium
simulations to stop when the distance between the two pulling groups (the
groups are pulling toward each other) is for instance reach to Z0 ?
(reaction coordinate is along -z direction)

long term:
Using the pull code I am dragging 224 similar molecules as 224 separated
groups (and reaction coordinates) along -Z axis to approach them to a solid
surface. So, some of the molecules fully reach to the surface much earlier
than the other, therefore, if the pulling kept continuing on those which
are already on the surface the simulation would crash. So, I wonder if it
is possible to stop the pulling on those that are already on the surface
but keep it on those that are far apart from the surface? Separated
reaction coordinates have been considered for each molecule.

Thank you and regards,

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