From: Norman Geist (norman.geist_at_uni-greifswald.de)
Date: Tue May 29 2018 - 02:12:11 CDT
Do you have the langevin thermostat enabled?
Von: owner-namd-l_at_ks.uiuc.edu [mailto:owner-namd-l_at_ks.uiuc.edu] Im Auftrag
Gesendet: Dienstag, 29. Mai 2018 04:03
Betreff: namd-l: Difference between REMD replica temperature and actual
I've been trying to set up some T-REMD runs and have noticed that the actual
temperature reported for replicas appears to be very different to the
theoretical replica temperature. For example, I get history files that look
2000 10 356.95 1.571019497206337 -27830.44422562166
4000 11 362.02 1.657781183829707 -27833.337255755807
6000 12 367.17 1.634859540746946 -27831.33867217014
8000 13 372.38 1.605235843972867 -27829.948596293
As far as I know, the third column is the theoretical temperature, whereas
the fourth column is the actual temperature - if this is the case, then the
difference is huge! I've tried running replicas for a few ns but the results
don't really change.
I was wondering whether anyone has seen something similar and could give me
some direction for troubleshooting. Or if I'm totally wrong about what the
number in the fourth column means, please let me know!
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