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[lammps-users] Ice Formation
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[lammps-users] Ice Formation


From: "Pakhomenko, Evgeny" <epakhomenko@...6168...>
Date: Wed, 5 Jul 2017 14:31:08 -0500

Dear All, 

My name is Evgeny, and I am undergraduate student working on my summer project on LAMMPS. I am trying to simulate ice formation using the lammps ice_crystal example from moltemplate. In my simulation, water initially has an organized crystal structure, then I heat it up using fix nvt command. For some reason, temperature in my simulation goes from 0 up to 2300 degrees (which seems very high), and then it cools down back to 0. My two main questions are: 

1. Is it possible to properly simulate water crystallization in LAMMPS?

2. Is there any way to precisely control the temperature of the system, because temperature parameters of run nvt command seem not to work properly? 

Attached are the simulation files: data file system.data, input file run.nvt, and output trajectory traj_nvt.lammpstrj

I will appreciate any kind of help 

Thank you,

Evgeny

Attachment: run.nvt
Description: Binary data

Attachment: system.data
Description: Binary data