Hi, I would like to clarify the protocol for adjusting torsional
parameters. The problem I am having is that after fitting to a fourier
series the energy difference between the QM and MM energies (torsion
not included in MM Energy), the frcmod specifications I find point to
:
IDIVF
PK
PHASE
PN
Meaning that the function is only fit to a single fourier term of the format :
Etors = (PK/IDIVF)*(1+ COS(PN*PHI - PHASE)
Aren't higher level fourier terms available to be specified torsion
parameters. I couldn't find the information in either Amber manual
8,9, or 10. Any guidance would be appreciated.
Stephane Acoca
McGill University
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Feb 15 2010 - 08:00:03 PST
