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

From: <steinbrt.rci.rutgers.edu>
Date: Fri, 21 Aug 2009 15:40:34 +0100

Hi,

> 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?

that depends, if nmode can read netcdf-formatted restarts, that would
indeed be the best way to fix this, and only a little tweak of the
mmpbsa.pl script is needed. Otherwise it may be easier to bring back ntxo,
even if it's just for nmode followup calculations...

Regards,

Thomas

Dr. Thomas Steinbrecher
BioMaps Institute
Rutgers University
610 Taylor Rd.
Piscataway, NJ 08854

_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Aug 21 2009 - 08:11:10 PDT
Custom Search