it's hard to help without knowing more about what you are doing. for
example, I don't understand the solvateshell usage if you already have
a periodic box. did you use solvent in the box?
try to explain the steps that you took to build, equilibrate and run
the system. was the system equilibrated and run without LES prior to
making copies? give us the input file for the production run that has
problems. did you carefully look at the output file to check the
stability of the energy and temperature? make sure you do careful
analysis- follow the tutorials if you haven't already.
On Mon, Jun 25, 2012 at 12:30 PM, Sajeewa Pemasinghe
<sajeewasp.gmail.com> wrote:
> Hi all,
>
>>>>>>>Message contents removed at request of author Jun-26-2012.
>
> Sajeewa Dewage
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Received on Tue Jun 26 2012 - 03:00:03 PDT
