Hi,
On Fri, Feb 8, 2013 at 1:18 AM, Dr. M. Venkata Satish Kumar
<v.satish.iitg.ernet.in> wrote:
> contain *******. The error says : bad value during floating point
> read....
> other options also, ntxo=2, ioutfm=1,
So you also have problems when you use netcdf restarts/trajectories?
For this to be true your coordinates would have to be really large (on
the order of 7 digits)? What version of Amber are you using and what
bugfixes have been applied? Do all test cases pass?
Also, for GB simulations I recommend you use the Langevin thermostat
instead of Berendsen, and make sure nscm is set in your output file
(it should be 1000 by default), which will prevent the molecule from
diffusing too far away from the origin.
-Dan
> Thanks in advance...
>
> with regards,
> Venkat
>
>
> --
>
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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) 585-9119 (Fax)
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Received on Fri Feb 08 2013 - 08:00:03 PST
