From: sruthi c k (cksruthikvr_at_gmail.com)
Date: Thu Jan 07 2016 - 01:49:18 CST
Dear NAMD developers,
I want to do ABF simulations for getting the free energy profile with
respect radius of gyration of protein. I have read about dividing the range
of colvar values into windows and performing ABF simulation in each window
independently and finally merging the average force files.
How the merging .grad files obtained from ABF simulations are done in NAMD
? I know of including the option inputPrefix in the abf block of colvar
input file and running NAMD by changing the no of md steps to 0. I am
interested to know how NAMD does this merging. Is it just a catenation of
the files or is there any other thing to be taken care of?
Thanks in advance
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