From: Daniel Hornburg (Hleinad_at_gmx.de)
Date: Tue Mar 16 2010 - 06:19:40 CDT
Hello,
I am using NAMD for md and I am relativly new. I have a question concerning
my equilibrium script. When I am watching the resulting trajectory in VMD
(there is no error or something like that produced, all seems to be fine)
after a short movment (probably the minimization see #1) the motion of the
whole system stops for a while. Then it continues with movements at the
point where constrains are decreased (probably, #2).
I think, that the whole loop with the reassignTemp $TEMP is not working
instead the whole system stays at 0.0 kelvin for this loop. I got that
script from another person who is more skilled than me but not available
right now. Anyway I am asking myself what the benefit of this whole loop was
intended to be andI hasitate to change something right on my own without
feedback.
Hope you might help me. Have great day and Thank you!
Best wishes,
Daniel
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