From: Sourav Ray (souravray90_at_gmail.com)
Date: Thu May 05 2016 - 05:33:26 CDT
I have used the colvar module below to perform my Metadynamics run. In
spite of setting an "upperboundary", the rmsd and gyration values are
crossing the same and are somehow in sync with each other w.r.t. their
values vs time. I have kept both "wrapall" on and off conditions, but it
was same for both the cases.
*Note: *I have changed "hillWeight" from 0.01 to 0.1 and
"newHillFrequency" from 1000 to 100. Is any or both of these modifications
causing this? Before making these changes, I didn't observe this situation.
colvars RMSD GYRA
Thanks and regards
This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:20:23 CST