Hi,
On Thu, Mar 27, 2014 at 12:33 AM, Arunima Shilpi <writetoash28.gmail.com>wrote:
> parm outoforder.parm7
> trajin outoforder.rst7
> fixatomorder outprefix reorder
> trajout reorder.rst7 restart
>
This won't fix anything if the atoms in your topology are not in fact out
of order (i.e. atom numbering in all molecules is consecutive). Try this
instead:
parm <topology>
solvent <solvent mask>
parmwrite out new.parm7
where <topology> is your topology file name and <solvent mask> is a mask
expression corresponding to your solvent molecules.
Hope this helps,
-Dan
>
> still I could not debug the error.
>
> I request you to kindly guide me in debugging the error.
>
> Regards
>
> Arunima
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--
-------------------------
Daniel R. Roe, PhD
Department of Medicinal Chemistry
University of Utah
30 South 2000 East, Room 201
Salt Lake City, UT 84112-5820
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652
(801) 585-6208 (Fax)
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Received on Thu Mar 27 2014 - 08:00:03 PDT
