Re: [AMBER] Sander was terminating in the midddle

From: Ben Roberts <>
Date: Thu, 24 Mar 2011 13:54:56 -0400

Hi Vani,

On 24/3/2011, at 1:47 p.m., vani panguluri wrote:

> hello amber users,
> I am using the sander for md simulation during the process it was
> terminating in the middle and the out in the heat.out file was like this
> *sander -O -i -o heat.out -p pdb1k4u_apo2_sol.prmtop -c min.rst -r
> heat.rst -x heat.mdcrd -ref min.rst*
> Can any check this and tell me where the problem occurs.

I've had a look in your heat.out (what we call the "mdout" file) and can't see anything wrong with it. Can you tell us whether you got any messages on the standard output or the standard error?


For greater security, I support S/MIME encryption.

AMBER mailing list

Received on Thu Mar 24 2011 - 11:00:04 PDT
Custom Search