[gmx-users] parameters in *.mdp files

Shima Arasteh shima_arasteh2001 at yahoo.com
Sun Aug 19 13:39:34 CEST 2012

Hi all,

In some simulations that I've studied, the "tcoupl"s chosen in nvt.mdp , npt.mdp or md.mdp are the same. Is it necessary to use the same temperature coupling parameters in .mdp files? Generally, which parameters are supposed to be the same in .mdp files of a simulation? 

If a more accurate thermostat is used in a simulation, would it increase the time of simulation? What kind of simulations worthwhile a more accurate thermostats?

I'm looking forward to get your replies. Thanks in advance.


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