LAMMPS WWW Site - LAMMPS Documentation - LAMMPS Mailing List Archives
Re: [lammps-users] r-RESPA for pressure calculation
[Date Prev][Date Next][Thread Prev][Thread Next][Date Index][Thread Index]

Re: [lammps-users] r-RESPA for pressure calculation


From: Pengyu Huang <hughh.py@...24...>
Date: Fri, 20 Apr 2018 01:29:10 +1000

Hi Axel, 

Sorry to bother you again. I have found a paper about pressure calculation for r-REPSA method: https://onlinelibrary.wiley.com/doi/epdf/10.1002/jcc.24731. It suggests that the pressure calculation should include the contribution from the forces calculated at the intermediate timestep as well (between innermost and outermost timesteps). It seems like the compute pressure command only calculated with the forces at every outermost timestep (correct me if I am wrong). I am not sure whether the method of pressure calculation they proposed would resolve the problem. If I would like to implement that method in LAMMPS, would it be lots of work? since I have little experience with c++.

Thank you for your time.

Regards,
Pengyu