AMBER Archive (2003)

Subject: mm_gbsa error message

From: Mahadevan Seetharaman (maha_at_vwl.medc.umn.edu)
Date: Wed Jan 08 2003 - 12:17:23 CST

Hi,

I get the following error message, which I presume is for the nmode
calculations in module.

Use of uninitialized value at
/usr/local/amber/amber7-serial-xl/src/mm_pbsa/mm_pbsa_statistics.pm line
1259.

No skew or curtosis when zero variance in moment

Use of uninitialized value at
/usr/local/amber/amber7-serial-xl/src/mm_pbsa/mm_pbsa_statistics.pm line
1608.

Use of uninitialized value at
/usr/local/amber/amber7-serial-xl/src/mm_pbsa/mm_pbsa_statistics.pm line
1596.

Some of these messages are repeated many times. My system is just an RNA
molecule and I am trying to calculate the free energy. I tried the sample
files in the src/mm_pbsa directory and I get the same messages.

The values in the statistics.out file are

# MEAN STD
# =======================
ELE 353.10 37.07
VDW -138.32 9.58
INT 1220.14 20.71
GAS 1434.93 40.30
GBSUR 23.86 0.35
GB -5486.90 27.69
GBSOL -5463.03 27.51
GBELE -5133.80 25.54
GBTOT -4028.11 37.35
TSTRA 0.00 0.00
TSROT 0.00 0.00
TSVIB 0.00 0.00
TSTOT 0.00 0.00

Thanx in advance,
Mahadevan