dummy torsional parameters

From: Giulio Rastelli <rastelli.giulio_at_unimo.it>
Date: Thu 27 Jun 2002 05:31:50 -0500

Dear all,
Leap suggest the addition of several dummy torsional parameters
for construction of a topology with perturbation. Some of them are
meaningful to me (i.e. the parameters related to atoms that disappear
at lambda=0; these correspond to dummy atoms with zero torsional
constants that need to be defined). Others
relate to atom types that change during FEP but that are not dummy
Since these last parameters are already present in parm99, it is not
to me why leap is complaining about them.
Last question, adding general parameters (like X-CT-DH-X) does not solve

the problem. Do they need to be specific parameters?
Thank you very much for your help

Giulio Rastelli
Received on Thu Jun 27 2002 - 03:31:50 PDT
Custom Search