no statistics.out in mm_pbsa binding energy calculations

Contemporary messages sorted: [ by date ] [ by thread ] [ by subject ] [ by author ] [ by messages with attachments ]

From: eric hu <erichu_linux_at_yahoo.com>
Date: Wed 19 Feb 2003 10:27:10 -0800 (PST)

Hi, I have generated the snapshots sucessfully. When I
calculate the binding energy, I get three all.out
files for inhibitor,receptor and the complex properly.
However there is no statistics.out file. The log file
shows the following message:
No values for MM_GAS existing -> Skipping
No values for PB_PBSOL existing -> Skipping

Thanks.
Eric

Here is part of the mm_pbsa.in.
PREFIX 4TS
PATH snapshots/
#
COMPLEX 1
RECEPTOR 1
LIGAND 1
#
COMPT ../4bound.top
RECPT ../4protein.top
LIGPT ../4TS.top
#
GC 0
AS 0
DC 0
#
MM 1
GB 1
PB 1
MS 1
#
NM 0

__________________________________________________
Do you Yahoo!?
Yahoo! Shopping - Send Flowers for Valentine's Day
http://www.rosswalker.co.uk/adsense_alternatives/
Received on Wed Feb 19 2003 - 10:27:10 PST