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
atoms.
Since these last parameters are already present in parm99, it is not
clear
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
