(no subject)

From: Anke Eisenmann <anke.eisenmann_at_gmx.de>
Date: Tue 21 Jan 2003 15:07:25 +0100 (MET)

Hi,

I am wondering about several things in the Sander-output file:

NSTEP = 500 TIME(PS) = 1.000 TEMP(K) = 276.00 PRESS = 298.0
 Etot = -28036.8863 EKtot = 5186.3037 EPtot = -33223.1900
 BOND = 134.3085 ANGLE = 261.4501 DIHED = 360.3181
 1-4 NB = 170.6899 1-4 EEL = -355.7682 VDWAALS = 4121.5170
 EELEC = -38083.3918 EHBOND = 0.0000 RESTRAINT = 167.6865
 EAMBER (non-restraint) = -33390.8765
 EKCMT = 2441.6776 VIRIAL = 1856.7857 VOLUME = 90915.1603
                                                Density = 1.0598

1. In which units is the VOLUME given?
2. What are the 1-4 NB and 1-4 EEL terms for?
3. What does EKCMT mean?

Thanks for your help

Anke


-- 
+++ GMX - Mail, Messaging & more  http://www.gmx.net +++
NEU: Mit GMX ins Internet. Rund um die Uhr für 1 ct/ Min. surfen!
Received on Tue Jan 21 2003 - 06:07:25 PST
Custom Search