[gmx-users] How to implement dihedral restraints

Chris Neale chris.neale at utoronto.ca
Wed Jan 24 00:26:59 CET 2007

Quoting manual-3.3 page 58
"Note that in the input in topology files, angles are given in degrees 
and force constants in kJ/mol/rad2."

I assume here that force constants refers to dihre_fc. However, although the test 
PMF's that I have generated for the alanine dipeptide have the correct shape, the 
WHAM-PMF magnitudes that are too large by a factor of 10-20.

Please describe the test that you ran.

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