[gmx-users] Using thermostats to create temperature gradient in system
msuzen at gmail.com
Sun Apr 26 18:09:08 CEST 2015
Temperature gradient means non-equilibrium MD (NEMD)
See notes from Prof. Martini:
What observable would you like to measure? Lets say you want to
measure observable A.
One "procedure" I can think of:
1. You can run all system at T=300K with NVT. After equilibrium,
continue running all system at T=400K with freezing solvent group.
See, to how to freeze a group,
To get a good statistic, you need to repeat this procedure K times as
"solvent thermal wall" configuration would be
different at each simulation.
100ps? Where did you get that? You need to see how observable A
behaves to see if 100ps is enough, <A> time average. And see how <A>
behaves in K different cases.
2. Similar to previous procedure but this time after freezing solvent
group, run system in NVE. Again, you need to repeat this
many times to get a good statistic. Similarly monitor observable A to
see if 500ps is enough.
However, I suggest you to talk to someone having NEMD experience as
this procedure is just a heuristic approach.
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