Hello,
I have done umbrella sampling with "pull=umbrella" and I found that the
pulling group has high fluctuations and sometimes moving out of the
periodic box. I think that the harmonic potential is not properly applied
and thus the pulling group is not retained with the specified COM distance
be
Dear Vijay:
Can you please provide evidence for your claim that the harmonic
potential is not applied properly, since you may decide to use
pull=umbrella once you have set that up correctly. Importantly,
movement out of the unit-cell is not a problem, as discussed a lot on
this list. Neve
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