Author Topic: MSD: increasing the length of the simulation  (Read 108 times)

VaeS

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MSD: increasing the length of the simulation
« on: April 11, 2019, 12:45:53 PM »
Hi,

I try to simulate CO2 diffusion using MD in RASPA.

My simulation stops after a certain time (e.g. 100 ps), is there a way to increase the duration and reach e.g. 1000 ps or this is determined by the algorithm ?

Cheers,

Sebastien

David Dubbeldam

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Re: MSD: increasing the length of the simulation
« Reply #1 on: July 06, 2019, 03:32:55 PM »
The simulation-length is set by specifying the NumberOfCycles (see the manual).