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.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed May 20 2009 - 17:20:13 PDT
