iRASPA Community

RASPA => Input files and parameters => Topic started by: nithin1532 on May 20, 2019, 08:23:22 AM

Title: Continuing cycles
Post by: nithin1532 on May 20, 2019, 08:23:22 AM
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.
Title: Re: Continuing cycles
Post by: David Dubbeldam on July 06, 2019, 04:26:03 PM
Use the restart-file to start from the equilibrated systems (see manual).
You can take the results from different simulations and average them.