Hi,
8000 atoms is pretty large for a single unit - you would probably be
better off splitting it up into subunits. If you give some more
details on what your system is we may be able to help further.
-Dan
On Fri, Feb 26, 2016 at 5:41 AM, Stefano Sarao S215563
<stefano.sarao.studenti.polito.it> wrote:
> Dear all,
> I am studing a big molecule, about 8000 atoms: I created the .mol2 file
> and now I am running parmchk in order to get the missing parameters.
> I read in a old post that this operation is exponential in the number of
> atoms, so I'd like to know: how long it may take for my molecule (~8000
> atoms)?
> In case it is unfeasible to wait so long, I guess that a good solution
> should be to split the molecule in pieces and work with them.
> Thank you,
>
> Stefano
>
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--
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Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 307
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
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Received on Fri Feb 26 2016 - 07:30:07 PST
