Re: [AMBER-Developers] [p.varnai.sussex.ac.uk: Re: [AMBER] Distance restraint and periodic boundary conditions]

From: case <case.biomaps.rutgers.edu>
Date: Fri, 21 Aug 2009 15:54:55 +0100

On Fri, Aug 21, 2009, Ross Walker wrote:
>
> Is there a reason why we would want to go back to supporting binary restarts
> rather than deciding on a way to write netcdf restarts? I think it would
> make more sense to use netcdf no?

I was thinking of something that (a) could be a patch in Amber10 for people to
use before next year; and (b) something that nmode would readily accept.

Is there institutional memory on why we disallowed binary restarts? I have a
vague memory that is was because of the extra info in REMD restarts. But we
might be able to allow unformatted stuff for non-REMD calcs.

If there is no simple patch-like resolution, then the netcdf seems
appropriate as a longer-term idea.

....dac


_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Aug 21 2009 - 08:11:17 PDT
Custom Search