Hi,
On Thu, Jul 3, 2014 at 3:17 AM, Ramuntcho Moretti <moretti.insa-toulouse.fr>
wrote:
> I did not find the
> explanation of the following output information in the user guide:
>
>
> NATOM = 42 NTYPES = 8 NBONH = 23 MBONA = 18
>
These values are explained in the description of the Amber topology file
format here: http://ambermd.org/formats.html#topo.cntrl
>
> Is it
> also possible, as the PRINT PARAM Charmm command, to debug the Amber
> parameters used in a given modelisation. Or if it is not possible, could
> you point me in the source code where I can add a print command in order
> to display the used Aij, Bij, qi, qj params...
>
The program parmed.py has many useful commands for printing various
topology parameters, all of the format 'printXXXX' (e.g. printLJmatrix,
printDihedrals, etc). Cpptraj also has several 'printXXXX' commands for
printing basic topology information. Hopefully between these two programs
you can find what you want.
Hope this helps,
-Dan
>
> Thanks for your
> response
>
> R Moretti
>
>
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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 Jul 03 2014 - 09:00:02 PDT
