[AMBER] ERROR: max pairlist cutoff must be less than unit cell max sphere radius!

From: Gabriel Jara <gabriel.fcq.unc.ar.gmail.com>
Date: Fri, 31 Aug 2012 11:39:51 -0300

HI all,

When i run a NTP simulation using pmemd.cuda (amber12 version with all the
bugfixes applied) I have the follow error:

ERROR: max pairlist cutoff must be less than unit cell max sphere radius!

When I run the same simulation, but at NTV conditions, and it works.

I wonder if the bugfix.11 from Amber11 was applied to Amber12. Could it be
the reason of the problem I had?

Thanks in advance.

Best regards.

Gabriel

-- 
Dr. Gabriel E. Jara
Laboratorio de Modelado Molecular
INQUIMAE - Instituto de Química-Física de Materiales, Ambiente y Energía
DQIAyQF - Departamento de Inorgánica, Analítica y Química-Física
FCEyN - Facultad de Ciencias Exactas y Naturales
Universidad de Buenos Aires
Intendente Güiraldes 2160 - Hall 2, 1er piso.
Ciudad Universitaria - C1428EGA
Buenos Aires - Argentina
Tel: +54 11 4576 3378 /79 /80, int. 123
------
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber

Received on Fri Aug 31 2012 - 08:00:05 PDT