On Thu, Sep 19, 2013 at 12:14 PM, Ray Luo, Ph.D. <ray.luo.uci.edu> wrote:
> Your gas phase energies are huge and are consistent with the
> screwed-up ligand figure attached in your email. The snapshots were
> generated incorrectly somehow.
That's not what I'm seeing:
BOND = 25.8469 ANGLE = 65.0572 DIHED =
56.7073
VDWAALS = -18.2347 EEL = 0.0000 EPB =
-nan
1-4 VDW = 23.7188 1-4 EEL = 0.0000 RESTRAINT =
0.0000
ECAVITY = 98.7361 EDISPER = 0.0000
That was from the first snapshot of the attached _MMPBSA_ligand_pb.mdout
file. The attached figure would result in gas phase energies _way_ higher
than on the order of 10 kcal/mol... Something is killing the PB polar
solvation calculation, but I'm not sure what. Am I missing something?
All the best,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Thu Sep 19 2013 - 11:30:04 PDT
