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Continuing cycles

Started by nithin1532, May 20, 2019, 08:23:22 AM

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Hello all,

I have a question regarding continuing cycles for MC simulation.

For example:

If I get an output file having an average density with standard deviation of +/- 5 kg/m3 after performing NPT simulation in RASPA with 100000 production and 100000 initial cycles,  will I now be able to perform/continue the simulation again from this output for 50000 (lets assume) more cycles or should I start a fresh simulation with 150000 production and 100000 initial cycles.

David Dubbeldam

Use the restart-file to start from the equilibrated systems (see manual).
You can take the results from different simulations and average them.