[gmx-users] simulation at different temperature
nedomacho at gmail.com
Wed Jul 5 21:09:03 CEST 2017
I don't understand the objection. This _is_ full dynamics of the system
containing behavior at all desired temperatures.
After it's done, you can easily split trajectories into the desired
annealing regions. Alternatively, you could simply script this as a
sequence of separate runs based on mdp's with gradually increasing T,
simply throw away a few first ns of each simulation before analyzing.
On Wed, Jul 5, 2017 at 12:51 PM, Alex Mathew <alexmathewmd at gmail.com> wrote:
> Dear Alex,
> I guess this is annealing and which will give only one output.xtc, I'm
> looking for full dynamics of the system (say 100 ns for each temperature,
> 300 K,305 K....340 K ). Further, I need to compare the results with each
> Thank you.
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