AMBER Archive (2005)

Subject: Re: AMBER: charges difference of atom in xleap and prmtop

From: David A. Case (case_at_scripps.edu)
Date: Wed May 25 2005 - 00:27:51 CDT

On Wed, May 25, 2005, chaiann ng wrote:
>
> The differences of prmtop is approximately ~18.2xxxx times greater than in
> xleap.

Amber uses its own internal units; see
http://amber.scripps.edu/formats.html#topo.cntrl for information on the
contents of the prmtop file.

With the internal charges, q*q/r (with r in Ang.) yields an energy in
kcal/mol.

...dac
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu