Author Topic: NPT Simulations  (Read 1131 times)

isaaraujo

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NPT Simulations
« on: December 01, 2021, 05:25:16 PM »
Dear Dr. Dubbeldam,

Is it possible to run NPT simulations in a rigid framework ( in my case it is a clay slit pore)? When I run the NPT simulations keeping framework rigid, I see that I have two simulation boxes: One for the framework(which is a slit pore) and one for the the adsorbate(water molecules). Only the simulation cell of the water molecules change volume, the simulation cell of the adsorbent is kept fixed, therefore when there is change in volume in the water molecules simulation cell, the framework and molecules get very close and the simulation crashes. Is there a way to keep framework rigid but allow change in the framework simulation box (specially in the z direction)?

Thank you
Isa

David Dubbeldam

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Re: NPT Simulations
« Reply #1 on: December 02, 2021, 10:48:39 AM »
I have never used it, not sure if it works. You will have to check the VolumeChange move and modify to only change in the z-direction leaving the framework intact.