AMBER Archive (2009)

Subject: RE: [AMBER] Etot positive

From: Ross Walker (ross_at_rosswalker.co.uk)
Date: Mon Nov 16 2009 - 20:50:02 CST

Hi Jio,

> 1) Is it necessary that Etot should be negative .... I have seen in
> most of the querries and tutorial output, that Etot is negative.

There is no requirement for the total energy, or the potential energy to be
negative. The energy origin is actually somewhat arbitrary in molecular
dynamics simulations so individual energy values do not tell you much, you
need to look at relative energy differences, magnitudes of fluctuations etc.

All the best
Ross

/\
\/
|\oss Walker

| Assistant Research Professor |
| San Diego Supercomputer Center |
| Tel: +1 858 822 0854 | EMail:- ross_at_rosswalker.co.uk |
| http://www.rosswalker.co.uk | http://www.wmd-lab.org/ |

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