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Author Archives: Dan Gezelter
MMTK
The Molecular Modelling Toolkit (MMTK) is a Python-based Open Source program library for molecular simulation applications. Find MMTK at: http://dirac.cnrs-orleans.fr/MMTK/
Posted in Theoretical and Computational
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AMMP Home Page
AMMP is a modern full-featured molecular mechanics, dynamics and modeling program. Find AMMP Home Page at: http://www.cs.gsu.edu/~cscrwh/ammp/ammp.html
Posted in Molecular Dynamics
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Ghemical
Ghemical is a computational chemistry software package released under the GNU GPL. Ghemical can do all-atoms molecular mechanics (there is an experimental Tripos 5.2-like force field for organic molecules), and reduced protein models. Find Ghemical at: http://www.bioinformatics.org/ghemical/ghemical/index.html
NAB
The NAB molecular manipulation language – a computer language (specified through lex and yacc) that allows nucleic acid structures to be described in a hierarchical fashion, using a language similar to C or awk, but designed especially for the manipulatio … Continue reading
Posted in Theoretical and Computational
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EGO
Posted in Molecular Dynamics
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MPQC
MPQC is the Massively Parallel Quantum Chemistry Program. It computes properties of atoms and molecules from first principles using the time independent Schrodinger equation. It runs on a wide range of architectures ranging from single many-core computers to massively parallel … Continue reading
Posted in Ab Initio Quantum Chemistry
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ORAC
ORAC is a program for running classical simulations of biomolecules. Simulations can be carried out in the NVE, NPT, NHP, and NVT thermodynamic ensembles. Find ORAC at: http://www.chim.unifi.it/orac/
Posted in Molecular Dynamics
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LAPACK
Posted in Numerical Libraries
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ATLAS
Posted in Numerical Libraries
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Physis
Artificial life research platform to study the evolvability of different assembly-like computer languages. Find Physis at: http://sourceforge.net/projects/physis/
Posted in Artificial Life
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