Allink  v0.1
Current Features

MolMcD is not yet a mature simulation package, but aspires to become one. The core of MolMcD was developed by rewriting a package named PMC that is used in our group for NVT simulations of coarse-grained bead-spring models of flexible polymer liquids. Both PMC and MolMcD thus far provide only the features that we have needed for these simulations. PMC provides several sophisticated conformation sampling MC moves for these simple models, which have not all yet been ported to MolMcD. Once all of the features of PMC are ported to MolMcd, further development work will focus on MolMcD. Features of MolMcD and PMC include:

Thus far, the only potential energy classes provided with MolMcD are a simple LJ pair interaction and a harmonic bond potential. It does not yet support bending and dihedral potentials, or Coulomb interactions. We plan to add bond angle and dihedral potentials over the next few months, followed by Ewald and (later still) particle mesh Ewald implementations of electrostatic interactions.