Dear Amber users,
I'm trying to enhance sampling by taking frames of interest from a run
and assigning them new velocities to start new replica runs (poor man's
adaptive sampling).
When I start new replicas, I give them 5ns for "re-equilbration". The
input for this re-equilibration is the same as the one for production but
instead of reading velocities from the input file (ntx = 5), I assign new
velocities at random (ntx = 1).
The problem is, for some reason, Amber says the starting temperature
(~450K) is way higher than it is supposed to be (temp0 = tempi = 300.0) .
100ps after, it's back to normal.
Should I be worried? This happens with every replica I run. I'm attaching
an output files from one of the replicas.
I'd be thankful for any help.
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- application/octet-stream attachment: 0pdt.out
Received on Sun Aug 09 2020 - 14:00:02 PDT
