[AMBER] Question about Amber output file format

From: TAEJIN KIM <liquidhelium4k.yahoo.com>
Date: Mon, 4 Apr 2011 07:45:51 -0700 (PDT)

Dear Amber Users



I have fundamental questions about
Amber output file format. During energy minimization with iGb, there
are two components of electrostatic energy, EEL and 1-4 EEL. In order
to get the net electrostatic energy, do I need to add them?

Besides this, is there any tutorial
which explains every detail of output format, such as ESURF, EELEC,
EHBOND, EKCMT, VIRIAL, EAMBER, etc?
Thank you.

                                                                 TJ
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon Apr 04 2011 - 08:00:05 PDT
Custom Search