[gmx-users] high initial temperature with low ref_T

Mark Abraham mark.abraham at anu.edu.au
Fri Jul 7 00:51:34 CEST 2006

> Hello, GMX users,
> My system exploded very soon after mdrun. So I outputted the log file
> every step. I found the initial temperature is about 800 K even though I
> set ref_T = 300. Why does this happen?

First please tell us you've done energy minimization and checked the
structure and resulting trajectory visually to see that things look
reasonable there. If so, and there are still problems you'll need to
supply a full .mdp and describe the simulation you're trying to run.


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