AMBER Archive (2002)

Subject: mm_pbsa question.

From: wentaofu (wentaofu_at_uic.edu)
Date: Tue Sep 17 2002 - 10:35:59 CDT

Dear Amber users,

I am using mm_pbsa to analysis binding energy of a ligand and protein. I run
into this problem as below with the mm_pbsa analysis of my MD trj file from
200-300 ps.

ERROR: GB program output is missing
check snapshot # 1 in file
test1_GB_new_protein.all.out
correct and rerun mm_pbsa_statistics<in>out

Here is no GB output in the snapshot #1. It is OK if I do mm_pbsa on 100-200
ps trj file of the same MD simulation. Is it sth. wrong with the MD
simulation or I need to change GB parameter?

Thanks,
Wentao Fu