problems of improper dihedral calculation with Fist
姚懿
yao... at gmail.com
Fri Aug 14 15:28:30 UTC 2015
In the mol_force.F file. there is one line in force_imp_torsions subroutine
phi = SIGN( ACOS ( cosphi ), DOT_PRODUCT ( t12, tn ))
I suggest to change it to
phi = ACOS( cosphi )
since improper potential is not periodic. For a dihedral close to 180
degree it can varies between -180.0 and 180.0 that will influence the
result a lot.
YY
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