On Tue, May 13, 2014, MURAT OZTURK wrote:
>
> I have some experience with gromacs and lammps, but we just got some new
> GPUs and decided to give amber a try to see how it performs.
What you report works fine for me. I don't think Ilya's comment is correct,
at least if I understand it properly.
Are you *sure* you had the exact same input for the run with ions. In
particular, check you input and output to look for the value of ntb.
The default is "1", and if you forgot to explcitly set ntb to 0 in your second
run (with ions), you would get something like the error you report.
...dac
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue May 13 2014 - 14:00:07 PDT
