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Topics - nithin1532

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1
Hello all,

How do I add new potential.

I actually want to add steele wall potential for the graphite wall for respective wall-fluid interaction.

Is there any way of adding this potential.

Thanks in advance

2
Simulation algorithms and theory / Potential for Graphite
« on: May 23, 2019, 11:29:46 AM »
Hello all,

Does RASPA use steele wall potential parameters for its graphite structure?

3
Input files and parameters / Continuing cycles
« 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.

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