[gmx-users] Running MD simulations at a particular temperature

Pandya, Akash akash.pandya.15 at ucl.ac.uk
Tue Sep 19 22:26:03 CEST 2017

Hi all,

I want to run my MD simulation at 65 degrees Celsius. The mdp file has a field as shown below:

ref_t                    = 338.15  338.15                 ; reference temperature, one for each group, in K

I am wondering whether the simulation has already reached the desired temperature or does it heat up to 65 degrees throughout the course of the simulation? I hope this makes sense.

Many thanks,


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