The molecular dynamics simulation codes gmq (scalar
version) and ddgmq (domain decomposition parallelized
version) are not
freely available! They can, however, be used within the context
of genuine scientific collaborations. Anyone interested should
contact David Brown.
N.B. These codes are not public domain.
Features of gmq include:-
* Basic FORCE FIELD
Bonds (Harmonic potential or rigidly constrained)
Bends (Valence angle potential harmonic in the cosine plus
special potential for near 180 deg. angles or rigidly constrained)
Torsions (Polynomial in cosine of the torsion angle)
Out-of-Plane (Harmonic in central atom displacement from plane)
Non-bonded (LJ 12-6, LJ N-M, WCA, Buckingham exp-6 and Coulomb)
Special CH3, CH2, CH1 and linear triatomic constraints
* Full EWALD SUM for Coulombic interactions
* Arbitrary BOX SHAPE defined by three basis vectors
* Possibility of INFINITE CHAINS (atoms bonded to periodic images of other atoms)
* Full PRESSURE TENSOR calculation
* NVE ensemble & loose-coupled "NPT", "NpT" and "NVT" dynamics
* Rudimentary Energy Minimization
* Amorphous polymer sample generation
* Cavity creation
* Iterative GCMC-MD for multicomponent sorption isotherms
* and much much more.
If you want to download Version 6 (March 2021) of the gmq manual in PDF format click here.
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