Re: how to restart/continue NAMD run

From: Wei Chen (gtg553p_at_mail.gatech.edu)
Date: Fri May 06 2005 - 15:47:25 CDT

Hi,

You can use restart commands. Look at userguide.

e.g.:
restartfreq 500 (each 500 steps to output restart data)

Then, you can restart your calculation:
bincoodinates [restart_file_of_coordinates]
binvelocities [restart_file_of_velocities]

Good luck!

Wei Chen

Quoting Jerry Xu <jerry_at_oban.biosc.lsu.edu>:

> Hi, Dear NAMD users:
> I have similar question about how to restart/continue the NAMD run,
> is there anybody kind enough to offer a complete sample script and
> comment on each "key" command line? That will be so much useful for
> newbie like me. Thanks a lot!
> Sincerely,
> Jerry
>
> On Thu, 2005-05-05 at 21:52, Boyang Wang wrote:
> > Yes, it helps. I saved the output in binary file bcz it seems that
> > only binary file works well in our cluster.
> > Thanks.
> > Boyang.
> >
> > Michel Espinoza-Fonseca <mef_at_ddt.biochem.umn.edu> 写道:
> > You have to specify restartname if you want to create restart
> > files of your subsequent simulations. If you’re restarting
> > your simulation using restart files, you have to specify
> > “coordinates”, “velocities” and “extendedSystem” (if
> you’re
> > saving your restart files in binary format, you have to write
> > “bincoordinates” and “binvelocities”, instead of
> “coordinates”
> > and “velocities”… the extended system file is written in
> plain
> > text)
> >
> >
> >
> > Hope it helps,
> >
> > Peace,
> >
> > Michel
> >
> >
> >
> >
> > ______________________________________________________________
> >
> > From: owner-namd-l_at_ks.uiuc.edu
> > [mailto:owner-namd-l_at_ks.uiuc.edu] On Behalf Of Boyang Wang
> > Sent: Thursday, May 05, 2005 7:19 PM
> > To: namd-l_at_ks.uiuc.edu
> > Subject: namd-l: Restartname
> >
> >
> >
> >
> > Hi all. Do I have to specify the "restartname" if I restart
> > namd from previously saved output.coor and output.vel files?
> >
> >
> > Thanks.
> >
> >
> > Boyang
> >
> >
> >
> >
> >
> > ______________________________________________________________
> >
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>
>

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