Program to simulate classical solid at ultra-low temperature To be submitted to J. Comp. Chem. (see Article Information for more info)
To compile:
- If deployed on MAC OS, adapting 'makefile' first, by following instructions in 'makefile'
- Type make
- Enjoy the simulation!
Program to simulate classical solid at ultra-low temperature Input: qmc.input //For general input. See qmc.input for details parah2.pot //Molecular interaction files h2matrix.pos //Initial structure for solid Output: *.gra //Structure of solid *.eng //Energy of solid screan output //Metadata for simulation: A/R, #steps
Article Information:
Molecular Dynamics and Structure of pH2 Solid Arthors: Lecheng Wang, Pierre-Nicholas Roy and Rober J Le Roy Contact: lecheng.wang@uwaterloo.ca