On 9/19/17 4:25 PM, Pandya, Akash wrote:
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.
The answer depends on what you're doing. If you've set "gen-vel = yes" and "gen-temp = 338.15" then you are initializing a simulation with random velocities according to a Maxwell distribution at that temperature. If your system is at some other temperature and you're just trying to use a thermostat to force a change in that temperature, there's no real "warming" going on, rather the thermostat is going to push the velocity distribution towards the desired temperature. Warming a system is done via simulated annealing options.
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