search

peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
125 stars 63 forks source link

Include fix momentum in the in. file #14

Closed danieleongari closed 5 years ago

danieleongari commented 5 years ago

In order to avoid the crystal translating, it is mandatory to null the net transnational momentum during the simulation. What about adding it by default or selecting a proper flag?

fix 1 all momentum 1 linear 1 1 1 angular

REF: https://lammps.sandia.gov/doc/fix_momentum.html

peteboyd commented 5 years ago

Daniele, use the LSMO version of lammps interface. It is implemented in that one and has other features you might be interested in. I will add this as default on the public version

danieleongari commented 5 years ago

Thanks, it works!