|
|||||||||||||||||||||||||||||||||
AMBER Archive (2005)Subject: AMBER: strange VDWAALS and EEL energies calculated by pbsa
From: Fabien Cailliez (Fabien.Cailliez_at_ibpc.fr)
Dear all,
I have seen strange behavior in pbsa results.
Thanks in advance,
Here are the input file and the results :
File generated by mm_pbsa.pl. Using PB
FINAL RESULTS
NSTEP ENERGY RMS GMAX NAME NUMBER
BOND = 605.6470 ANGLE = 1658.2508 DIHED =
-- __________________________________________________________________ Fabien Cailliez Tel : 01 58 41 51 63 Laboratoire de Biochimie Théorique e-mail : cailliez_at_ibpc.fr IBPC 13, rue Pierre et Marie Curie 75005 Paris __________________________________________________________________
| |||||||||||||||||||||||||||||||||
|