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:

• Efficient implementations of NVE and NVT molecular dynamics, and hybrid MD/MC Markov moves.

• Configuration bias conformation sampling moves for MC simulation of dense liquids of long, flexible linear polymers. PMC provides crankshaft, reptation, end regrowth, internal rebrigding, and re-bridging configuration bias moves. Thus far, only reptation and end-regrowth moves have been ported to MolMcD.

• PMC implements "alchemical" moves for semigrand-canonical simulations of homopolymer mixtures, and end-swap moves for diblock copolymers. Neither has yet been ported to MolMcD.

• Specialized species definitions for isolated point particles, linear homopolymers, and diblock copolymers.

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.

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