AMBER Archive (2006)

Subject: AMBER: energy terms

From: JAVIER PEREZ (javier.perez_at_uab.es)
Date: Mon May 29 2006 - 10:25:31 CDT

Hello AMBER users,

I am doing some calculations using Sander. After having a look the out files
from a minimisation and a molecular dynamics simulation I have realized that
there are some differences in the energy terms.

For instance, in the output file taken from a minimisation, a term called
1-4 VDW" exists. However, that term does not appear in the out file taken
from a MD simulation but an energy term called "1-4 NB" exists.

I guess there are not any differences between the two energy terms I have
talked about. Am I right?

Any suggestions will be very appreciated.

Javier Perez

******************************
Javier Perez
 
Chemistry Department
Universitat Autonoma de Barcelona
08193 Bellaterra (Barcelona)
 
********************************
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu