The ntxo flag governs the restart file format.
Setting ntxo=2 will write restarts in a netcdf format.
This is on Page 286 of the Amber Manual, in a section on the nature and
format of the output.
-Christina
On Fri, Nov 7, 2014 at 9:24 AM, Sylvester Tumusiime <stumusii.uno.edu>
wrote:
>
> Hi amber users,
> Is there anyone that can help me figure out how i can write out a
> restart
> file in a netcdf format. My current command for production is as
> follows:
>
> CZRA : equilibration
>
> &cntrl
>
> nstlim=1000000000, dt=0.002,ntx=7,irest=1,ntpr=1000,ntwx=10000,
>
> tempi=300.0, temp0=300.0, ntt=3, imin=0, ntwv=-1,
>
> ntb=2, cut=8,ig=-1,ntwr=1000,
>
> pres0 = 1.0, ntp = 1,
>
> taup = 2.0, ig=-1,
>
> ntc=2, ntf=2, gamma_ln = 2.0,
>
> ioutfm=1,
>
> /
>
> &ewald
>
> /
>
> ~
>
> Thanks!
>
> Sylvester
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
---------------------------------------------------------------------------------------
Christina Bergonzo, PhD
Postdoctoral Researcher
Department of Medicinal Chemistry, University of Utah
30 South 2000 East, Rm. 201
Salt Lake City, UT 84112-5820
Office: L.S. Skaggs Pharmacy Research Institute, Rm.4290
http://home.chpc.utah.edu/~cheatham/
(801) 587-9652 / Fax: (801) 585-6208
---------------------------------------------------------------------------------------
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Received on Fri Nov 07 2014 - 09:00:02 PST
