VMD-L Mailing List

From: Andres Morales N (andresmoralesn2_at_hotmail.com)
Date: Wed Jun 03 2009 - 21:50:41 CDT

Dear VMD users:
 
 
I minimize 100 structures gotten from molecluar dynamics (I used NAMD for that). One of the outfiles of each one is a .log file, which contains information about energy minimization, like that:
 
ETITLE: TS BOND ANGLE DIHED IMPRP ELECT VDW BOUNDARY MISC KINETIC TOTAL TEMP TOTAL2 TOTAL3 TEMPAVG
ENERGY: 0 1337.4596 713.5074 247.3819 7.8238 -11987.9289 5524.7427 689.0913 0.0000 0.0000 -3467.9223 0.0000 -3467.9223 -3467.9223 0.0000
INITIAL STEP: 1e-006
GRADIENT TOLERANCE: 48654.6
PRESSURE: 1 0 0 0 0 0 0 0 0 0
GPRESSURE: 1 0 0 0 0 0 0 0 0 0
ENERGY: 1 1333.9980 713.0198 247.3724 7.8159 -11988.7232 5070.9980 689.0540 0.0000 0.0000 -3926.4651 0.0000 -3926.4651 -3926.4651 0.0000....
 
 
I need to extract the initial and final total energy from each strcuture (from each .log file).
Are there any script to do that?
Or anybody have some suggestion??
 
Thanks a lot.
 
Andres
_________________________________________________________________
Invite your mail contacts to join your friends list with Windows Live Spaces. It's easy!
http://spaces.live.com/spacesapi.aspx?wx_action=create&wx_url=/friends.aspx&mkt=en-us