AMBER Archive (2002)

Subject: mm_pbsa curious output of coordinates and resulting errors...

From: Michael Ford (mford_at_ccrc.uga.edu)
Date: Tue Oct 29 2002 - 16:01:43 CST

Hello all,

I've almost got everything I need out of the mm_pbsa module, but I have
a quick question...

The output from the mm_gbsa run (sander) [all.out file] has in the
output 5 columns corresponding to
Eint, Evdw, Eele, Epol and Esas.

For a very few of my frames (~1 out of 100) I get nan in the Epol
column. All of the rest of the output is OK. I can check the
coordinates with ambpdb and they seem ok. Any thoughts?

Michael Ford