Is there a built-in way in pmemd to define a progress variable (aka
reaction coordinate) for umbrella sampling to be the z-component of the
center-of-mass of some group of atoms?
We have a lipid bilayer with the normal along the z-axis, and would like
to estimate a PMF for pulling a peptide out of the membrane.
Suggestions for other/better ways to do this are also welcome.
....thx...dac
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Received on Sat Jan 18 2020 - 05:30:02 PST
