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Re: [lammps-users] Ice Formation
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Re: [lammps-users] Ice Formation

From: "Sridhar,S Arun Srikant" <ss3763@...1685...>
Date: Wed, 5 Jul 2017 20:30:33 +0000

Hello Evgeny

Please read about how to do basic MD simulations.


From: Pakhomenko, Evgeny <epakhomenko@...6168...>
Sent: Wednesday, July 5, 2017 2:31:08 PM
Subject: [lammps-users] Ice Formation
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, input file run.nvt, and output trajectory traj_nvt.lammpstrj

I will appreciate any kind of help 

Thank you,