Hi all,
When running a minimisation in sander with XMIN, it seems to not
write trajectories or restart files.
Is there a reason for that other than that no-one has added that
functionality yet? If not, does anyone have any objections to my
going ahead and adding it? I see that xmin is called by lmod, so
I'll need to take care that a file-write is not done on every
lmod-xmin step. My strategy for that would be to add a switch to
the call to run_xmin(), stating whether restart and trajectory
files are to be written or not (yes if called from sander(), no if
called from run_lmod()). Before I start, though, is there a better
approach I could use?
Cheers,
Ben
_______________________________________________
AMBER-Developers mailing list
AMBER-Developers.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber-developers
Received on Fri Mar 19 2010 - 09:00:02 PDT
