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

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Fri, 22 Jun 2012 09:17:53 -0400

Hi,

On Fri, Jun 22, 2012 at 9:11 AM, Elisa Frezza <elisa.frezza.gmail.com> wrote:
> I do not run the calculation in my computer, but in a supercomputing
> centre, so I have to ask to them if they applied all bugfixes.
> I tried to do the same calculation without gpu and it seems to run.

That makes me suspect that bugfix 12 for Amber11 was not applied:
http://ambermd.org/bugfixes11.html

-- 
-------------------------
Daniel R. Roe, PhD
Lab Specialist
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-9119 (Fax)
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Received on Fri Jun 22 2012 - 06:30:05 PDT