Hi Lachele, I'm going to send this to the developer's list as well in
case anyone else is interested in experimenting with the netcdf
restart format.
To write the netcdf restart format in sander set ntxo = 2.
Reading the format is currently controlled through the use of ntx.
ntx=8 reads coordinates only (analogous to ntx=1), and ntx=9 reads
coordinates and velocities (like ntx=5). As with standard restart
files the box information is read in the ewald setup routines; the
netcdf restart format is automatically detected there.
Cpptraj will both read and write the format.
Let me know if there are any problems.
-Dan
On Wed, Mar 9, 2011 at 2:58 PM, B. Lachele Foley <lachele.gmail.com> wrote:
> Dan,
>
> I'm testing the netcdf restart files. I'm sure I missed an instruction
> somewhere, and apologies for that. How can I start with an ascii restart
> file but write out a netcdf restart? I tried ioutfm=1, and that gives me a
> netcdf traj file, but the restrt file is still ascii.
>
> imin = 0, ntx = 1, irest = 0, ioutfm=1,
> ntwx = 100, ntpr = 100, ntwr = 1000,
> ntt = 1, temp0 = 300.0, tempi = 5.0, tautp = 1.0,
> ntb = 1, ntc = 2, ntf = 2,
> cut = 8.0,
> ntr = 1,
>
> But:
>
> -bash-3.2$ file heat.crd heat.rst
> heat.crd: data
> heat.rst: ASCII text
>
> --
> :-) Lachele
> lachele.gmail.com
> lachelefoley.com
> ...when all else fails, try physics.
>
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Received on Wed Mar 09 2011 - 17:30:03 PST
