force output 1 frame per file
Noam Bernstein
no... at bollweevil.gdbg.org
Fri Jun 24 02:05:29 UTC 2011
Hi all - I'm trying to use REFTRAJ mode with energy/force recalculation, and
I want my forces to be printed during the recalculation with each
configuration going
to a different file. I expected that adding "COMMON_ITERATIONS_LEVELS 1"
to my PRINT section would do this, but it doesn't. Is there any way to do it?
I currently use the section below. Output is always PROJECT-frc-1.xyz.
thanks,
Noam
&MOTION
&PRINT
&FORCES
FORMAT XMOL
&EACH
MD 1
&END EACH
COMMON_ITERATION_LEVELS 1
&END FORCES
&END PRINT
&END MOTION
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