[gmx-users] Temperature averages and log files

Joanne Hanna J.F.Hanna at warwick.ac.uk
Tue Jun 27 02:24:13 CEST 2006


I don't know if what I am going to ask has a very simple answer that I am missing but I am very confused so I hope someone can help me clarify this!

I run my simualtions with weak temp and press coupling, at 310K and 1atm. I have to run in batches of 700ps as this is all the wall time on my cluster will allow. I restart each run using:

tpbconv -s last.tpr -f trajlast.trr -e enerlast.trr -extend 700 -o next.tpr

I always check my energy outputs using g_energy and then look at the averages obatined by using the visual graph and also g_analyze. Although the averages obtained using these methods are fine (i.e the are v close to what I have asked them to be), in the AVERAGES section of my log files these values are just plain weird e.g. temp of 1.78+01 and such. I really don't think I have done anything wildly stupid, so could someone reassure me?


Joanne Hanna
Department of Chemistry
University of Warwick

(02476) 574623
J.F.Hanna at warwick.ac.uk

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