Dear All,
I am trying to set up a FEP calculation of F -> L.
While making pert.intop file using xleap, I got a lot of error messages
like following one after the saveamberparmpert command line.
*** Proper torsion parameters missing ***
atom names: CD1-CG-CD2-HD2 atom types: CA-CA-CA-HA =pert=>
CT-CT-CT-HCPlease add a dummy parameter of multiplicity 3for the pert types
to your parameter set. - e.g. CT-CT-CT-HC 1 0.0 0. 3.
(This is because multiple torsional potentials may apply to asingle
torsion, and each is perturbed individually in gibbs.)
I don't understand what leap is complaining about because there is a
torsional parameter for X -CT-CT-X in the parm*.dat file.
I tried to add dummy parameters as instructed in the message, it did not
make a difference.
Is there anyone knows what is going on?
Thank you.
Kiyean Nam
Received on Thu Mar 15 2001 - 15:01:43 PST
