Fortran2003 code (with C bindings) implementing hard-sphere alkane models as described in the following papers from the Monson group at the University of Massachusetts.
- A. P. Malanoski and P. A. Monson, J. Chem. Phys. 110, 664 (1999).
- M. Cao, A. P. Malanoski, J.W. Schroer, P. A. Monson, Fluid Ph. Equilibria 228-229, 75 (2005).
- M. Cao and P. A. Monson, J. Phys. Chem. B 113, 13866 (2009).
This code was created for the work reported in Bridgwater & Quigley, "Lattice-switching Monte Carlo method for crystals of flexible molecules", Phys. Rev. E 90, 063313 (2014). These are fun models to play with so others users may find the code useful/interesting. No guarantee of fitness for any particular purpose is implied by that statement.
Routines which implement the following Monte Carlo trial moves are included.
- Translation of a randomly selected entire alkane chain -
alkane_translate_chain - Rigid rotation of a randomly selected chain about the position of the first bead -
alkane_rotate_chain - Rotation around a randomly selected torsion angle along the chain -
alkane_bond_rotate - Configurational bias Monte Carlo moves (regrowth of the chain from a randomly selected bead) -
alkane_grow_chain - Parrinello-Rahman type changes to the lattice vectors defining the simulation cell -
alkane_box_resize
The chain topology and snapshots of bead positions are written to chain.psf and chain.dcd respectively, suitable for visualisation in VMD. The routines for this in vis_module.f90 might be useful for others who are stuggling to read/write to these formats in their own code as much as I did!