Difference between REMD replica temperature and actual temperature

From: jozs2019_at_uni.sydney.edu.au
Date: Mon May 28 2018 - 21:03:05 CDT

Hi all,

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 like this:

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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