From: Jagan Mohan (o.jagan_at_gmail.com)
Date: Tue Nov 25 2008 - 01:09:46 CST
Hello,
I am trying to do free energy calculation by altering a specific dihedral
using ABF calculation
My input file has the following lines in the end
source ./abf.tcl
abf coordinate dihedral
abf abf0 {768}
abf abf1 {445}
abf abf2 {2009}
abf abf3 {2332}
abf ximin 5.0
abf ximax -5.0
abf dxi 0.1
abf dsmooth 0.2
abf forceconst 100.0
abf fullsamples 1000
# abf infiles ${runnold}_${prefix}.abf
abf outfile ${runn}_${prefix}.abf
abf historyfile ${runn}_${prefix}.his
abf outputfreq 50
abf writexifreq 50
abf distfile ${runn}_${prefix}.dis
abf applyBias yes
This archive was generated by hypermail 2.1.6 : Wed Feb 29 2012 - 15:50:09 CST