Free energy calculation fixing the dihedrals

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

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