How to define LANGEVIN_GAMMA, LANGEVIN_GAMMA_L and PMASS par

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How to define LANGEVIN_GAMMA, LANGEVIN_GAMMA_L and PMASS par

Postby nykondalu » Thu May 17, 2018 3:21 am

Dear Experts,

I am new to molecular dynamics simulations and I am interested in investigating behavior of crystalline solid material at a given pressure and temperature conditions. For which I have chosen NPT ensemble and which allows me to mimic given P-T conditions of the experiment. I am using VASP to perform MD simulations by enabling required flags for NPT ensemble using Langevin thermostat (https://cms.mpi.univie.ac.at/wiki/index ... thermostat). I have the following questions as a beginner.

1. Do we need to use only Langevin thermostat to perform NPT MD simulation as per the above link ? or Can I also use other Nose-Hoover or Nose thermostat ?

2. Can some one please explain me in detailed manner, how to define LANGEVIN_GAMMA, LANGEVIN_GAMMA_L and PMASS parameters of Langevin thermostat for simulating particular crystal system of interest or with any other example ?

Thanks in advance

Regards
Yedukondalu N
nykondalu
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