From: <kiyean.nam_at_pharma.Novartis.com>
Date: Thu 15 Mar 2001 18:01:43 -0500

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
Custom Search