Catedromol

A Erlang distributed molecular dynamics tool

This tool features Nosé-Hoover constant temperature molecular dynamics in a distributed fashion as an concurrent actors based simulation. The whole system is partitioned among participants atoms forming 4-atoms unit following designatedbonds and internal coordinates, of chemical interes and those units comunicate by message passing along the simulation.

We are using rebar packaging and a concise use of geopt like facilities to build a selfconatined standalone executable that can be used as a normal Unix application (provided you have the erlang runtime somewhere).

See the built-in instructions to the available modes of execution...

1- Install erlang

2- Try catedromol

Usage: catedromol -d 2 -D ./data/metano metano -I 1000 --Relaxation 100 2> metano.log

produces a nose-hoover dynamics and ouputs a molden XYZ format at metano.log