[gmx-users] Pressure and box volume

Mishelle Oña samimishu at hotmail.com
Mon Mar 20 01:42:28 CET 2017

Hello Justin!

I was trying to getting down the pressure of my simulation from aprox 300 bar to 1 bar. I increased the box volume and now I have 27 bars but my density decrease dramatically from 970 to 320 kg/m3. I tried to add more water molecules to increase it again but then the pressure scaled up to 300 bar again. To make a production simulation we should equilibrate the parameters of Temperature, Pressure, density and Volume. Should I continue playing with the size of the box and the amount of water molecules until I get all this parameters acording to the conditions I want or is anything else I can do instead?

Thanks for your time and help.


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