[AMBER-Developers] Minimisation with XMIN: Restart and trajectory files

From: Ben Roberts <roberts.qtp.ufl.edu>
Date: Fri, 19 Mar 2010 11:47:10 -0400

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?


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Received on Fri Mar 19 2010 - 09:00:02 PDT
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