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Towhee is a Monte Carlo molecular simulation code that was designed for computing phase equilibria, but is suited for other tasks as well. This
documentation contains a list of the current capabilities of the Towhee code.
- Canonical (NVT)
- Isobaric-isothermal (NpT)
- Grand Canonical (uVT)
- Gibbs (both NVT and NpT)
- 12-6 plus 12-10 H-bond
- 12-6 plus solvation
- 12-9-6
- 9-6
- Buffered 14-7
- Double Exponential
- MCY 1976 water
- Embedded Atom Method
- Ackland et al. 2004 Fe and P
- Hoyt et al. 2003 Cu and Pb
- Mendelev et al 2003 Fe
- Exponential-12-6
- Exponential-6
- Kramer Farragher van Beest van Santen (also known as BKS)
- MM2
- Gordon n-6
- Hard 2580 Multistep or Repulsive 2580 Multistep
- Hard Sphere or Repulsive Sphere
- Lennard-Jones
- Alavi et al. H2
- Amber param96
- Aqvist 1990 cations
- Charmm22
- Charmm22fe supplementary parameters for fluoroethanes in CHARMM22
- Charmm27
- Charmm27x some supplementary parameters for CHARMM27
- Charmm27 rigid water
- ClayFF
- Coon et al. 1987 O2 and N2
- Cui et al. 1998 perfluorinated alkane models
- DACNIS United Atom
- DREIDING
- Dubbeldam et al. alkanes and zeolites
- EPM family of CO2 models
- Galassi and Tildesly 1994 diatomic gasses
- Gromos 43A1
- Jaramillo et al. 2001 Hydrofluorocarbons
- Lastoskie et al. 1993 N2
- Lennard-Jones beads
- Lybrand Ghosh McCammon 1985 anions
- Morrow and Maginn 2002 ionic liquids
- NERD United Atom (Version 1)
- NERD United Atom (Version 2)
- NERD United Atom (Version 3)
- OPLS-aa
- OPLS-ua
- OPLS-1996
- OPLS-2001
- Panagiotopoulos 1989 noble gasses
- Potter et al. 1997 fluoromethanes
- Richards et al. 1995 N2 and O2 in zeolite Li-X
- Shah and Maginn 2004 ionic liquids
- Shukla 1987 gasses
- SKS n-alkanes
- Smith and Dang 1994 NaCl
- SMMK (main text) alkanes
- SMMK (note added in proof) alkanes
- SPC-E water
- Sum et al. 2003
- Teleman et al. 1987 water
- TIP3P water
- TIP4P water
- TIP5P water
- TraPPE Explicit Hydrogen
- TraPPE United Atom
- TraPPE United Atom flexible bonds
- Walther et al. 2001 carbon nanotubes and water
- Multiwell
- Stillinger-Weber
- Square Well or Repulsive Well
- Tabulated Pair
- No forcefield files currently available for this potential.
- UFF 12-6
- Other (works with multiple classical_potential values)
- Isotropic volume change by scaling the center-of-mass of all molecules in the simulation box (McDonald 1972)
- Non-isotropic adjustment of the unit cell vectors.
- Rotational-bias interbox molecule transfer (Cracknell et al. 1990)
- Coupled-decoupled configurational-bias interbox molecule transfer
- Coupled-decoupled configurational-bias intrabox molecule transfer
- Coupled-decoupled configurational-bias molecule creation or deletion (grand canonical)
- Aggregation-volume-bias move number 1 (Chen and Siepmann 2000)
- Aggregation-volume-bias move number 2 (Chen and Siepmann 2001)
- Aggregation-volume-bias move number 3 (Chen and Siepmann 2001)
- Coupled-decoupled configurational-bias regrowth for linear, branched and cyclic molecules
- Fixed endpoint Coupled-decoupled configurational-bias regrowth of interior segments along a polypeptide backbone.
- Pivot of one portion of a molecule about a torsional axis. (first used by Lal 1969)
- Concerted rotation of a portion of the molecule backbone (Dodd et al. 1993)
- Translations of an entire slab of molecules
- Translations of an entire cylinder of molecules
- Translation of a single atom in a molecule
- Translation of an entire molecule (Metropolis et al. 1953)
- Rotation about the center-of-mass
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