> On Feb 6, 2015, at 4:25 AM, Shreeramesh <shreeramesh.gmail.com> wrote:
>
> ​Dear Sir,
>
> Many thanks for providing me a suitable suggestion to solve the error of
> tleap for ligand (Anionic carboxylic acid).
>
> Further, I want to simulate the same ligand
>
> However, when I proceed for MD upto 250000 steps, the job stopped at 12000
> steps in md.out file
>
>
> Please kindly help me to solve the above mentioned error
In these situations, it is always good to look for an error message. There are many things that can stop a job (including any of a number of fatal errors -- like the box size shrinking too much -- or something unrelated to Amber, like a scheduler killing a job that takes longer than the allotted time).
It is impossible to know what killed your job without some clue as to what the problem was (i.e., the error message). In some cases, the error message itself tells you how to fix it. So have a look at the output file and see if you can find what went wrong.
HTH,
Jason
--
Jason M. Swails
BioMaPS,
Rutgers University
Postdoctoral Researcher
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Received on Fri Feb 06 2015 - 03:30:03 PST
