[gmx-users] Same starting structure but different trajectories

Tsjerk Wassenaar tsjerkw at gmail.com
Wed Feb 17 09:38:17 CET 2010

Hi Emanuel,

Anything small can cause trajectories to diverge, it's chaos. The
machine on which is run can make the difference. This is also covered
in the list archives.

> ;Temperature coupling
> tcoupl           = nose-hoover
> tc-grps          = protein NA+ CFP SOL
> tau_t             = 0.1  0.1 0.1   0.1
> ref_t             = 300 300 300 300

This is bad practice. Where did you get that from? Not from any _good_
tutorial, surely. Check
http://www.gromacs.org/Documentation/Terminology/Thermostats to learn



Tsjerk A. Wassenaar, Ph.D.

Computational Chemist
Medicinal Chemist

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