On Tue, Oct 25, 2011, tsurma.umich.edu wrote:
>
> However, I have a new question. I am not able to run sander.MPI for NMPIMD
> simulations with CN- in H2O that has 2 extra points (EP) attached to C
> atom.
I don't think people on the list will be of much help: first, you are trying
something pretty unusual, with locally-modified code, and only a few people
(like Francesco Paesani, whom you should contact directly) are really familiar
with the details of the NMPIMD code.
Second, just saying "I am not able to run sander.MPI" is more or less
useless. Sometimes hearing what actually went wrong will trigger an idea
from someone on the list, but that can't happen if all you say is "it
didn't work".
...good luck....dac
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Received on Thu Oct 27 2011 - 05:30:05 PDT
