AMBER Archive (2009)

Subject: Re: [AMBER] problem with parmchk

From: David A. Case (case_at_biomaps.rutgers.edu)
Date: Mon May 18 2009 - 09:19:54 CDT

On Mon, May 18, 2009, rebeca wrote:

> I am trying to do some antechamber calculations for a CNT system. I would
> like to obtain the necessary files for using in xLeap (prep and frcmod).

> Info: the atom number exceeds the MAXATOM, reallocate memory automatically
> Info: the actual number of rings (8616) exceeds the defaut ring size (500),
> reallocate memory automatically

If you actually have something like 8616 rings(!) the system is way too big.
Antechamber is designed for single residues, maybe 100 atoms at most.

> Total number of electrons: 1752; net charge: 0

This is also big, although way less than 8616 rings. Somehow, antechamber is
quite confused. See if you can divide your system into smaller pieces.

...dac

_______________________________________________
AMBER mailing list
AMBER_at_ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber