VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Thu Apr 26 2018 - 10:20:21 CDT

Hello:
For the Unbound ligand, in the frame of ligand-receptor FEP, I carried out,
formally successfully, the following segment of the Hamiltonian steep region

frwd 0.00 0.20 0.05
back 0.20 0.00 -0.05

using preeq 1ns, FEP 6ns, and I/O outputs 2000

Because of scalability problems, I have now divided the remaining region in
two sectors.
For the 0.2-0.6 sector:

frwd 0.20 0.60 0.1
back 0.60 0.20 -0.1

ParseFEP gave only a log file with tables for
Free energy perturbation
Inaccuracy
perturbation theory

NO graphic outputs and no useful warning

Was the setting up of the FEP incorrect, or intermediary sectors can not be
used?

Thanks for advice
francesco pietra