You are welcome!
It should be used wherever you want your restart file in netcdf format.
-Christina
On Fri, Nov 7, 2014 at 9:33 AM, Sylvester Tumusiime <stumusii.uno.edu>
wrote:
> Thank you Christina,
>
> So i guess i can use this specifically for my production runs? Or can i
> include it wherever i am want a netcdf output?
>
> Thank you once again.
>
> Sylvester
> ________________________________________
> From: Christina Bergonzo [cbergonzo.gmail.com]
> Sent: Friday, November 07, 2014 10:30 AM
> To: AMBER Mailing List
> Subject: Re: [AMBER] writing out restart files in netcdf format
>
> 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
>
> ---------------------------------------------------------------------------------------
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> 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 - 09:00:03 PST
