From: Junwoong Yoon (junwoony_at_andrew.cmu.edu)
Date: Tue Jul 10 2018 - 01:55:16 CDT
I want to implement Umbrella Sampling and questions about input parameters.
My colvars is a distance between two molecules.
If my initial distance is 11, and I want to make free energy profile along
the distance in range of from 2 to 30 with width of 0.1.
Then what should be my "centers" and "targetCenters"?
If I set "centers" to 11 and "targetCenters" to 31, then will I not be able
to explore the region between 2 and 11?
And will the force constant be [upperboundary - lowerboundary]*width^2 ?
I heard that I should not define lower/upperBoundary, or
lower/uppderWallConstant for Umbrella Sampling, is it correct?
This archive was generated by hypermail 2.1.6 : Wed Dec 11 2019 - 23:20:03 CST