Dear All,
I am currently trying to derive force constants for a new residue in
amber. I have derived my force constants, but they are significantly
different to analogous atom types already present in amber. However if I
do not mass weight the Hessian, the values obtained are close to those
present for analogous atom types in the parm13.dat file.
My question is are the values for the force constants present in Amber
parm**.dat files derived from the mass weighted Hessian? Or is the
atomic mass taken into account later, when running LeaP?
Thanks in Advance,
Thomas Collier
-----------------------------------
Final Year PhD Student
Department of Chemistry
University College London
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Received on Tue Feb 09 2016 - 04:00:05 PST
