auto_martini: Automated parametrization of the Martini force field for small molecules
Python implementation of the automated parametrization of the Martini force field for small molecules
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mbvdw: Many-body van der Waals without the electron density
Python implementation of the Voronoi-based many-body van der Waals method
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PLUMX: Peptide-lipid membrane in Gromacs
Gromacs implementation of the coarse-grained peptide-lipid model
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PLUMO: Peptide-lipid membrane in ESPResSo
ESPResSo implementation of the coarse-grained peptide-lipid model
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charmm.ti: Thermodynamic integration with multipole electrostatics in CHARMM
Wrapper scripts to run thermodynamic integration with multipole electrostatics in CHARMM
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lj-fit.pc-mtp: Lennard-Jones parametrization for multipolar force fields
Fitting methodology to determine Lennard-Jones parameters consistent with multipole electrostatics
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esp-fit.pc-mtp: Multipole fitting software
Fitting methodology to determine point charges and multipoles from the ab initio electrostatic potential
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peptideB: coarse-grained eptide model in ESPResSo
ESPResSo implementation of the coarse-grained peptide model (water environment)
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opt-mhm: Weighted Histogram Analysis Method (WHAM) implementation
WHAM implementation (free-energy calculation code). Additional support: umbrella sampling, Hamiltonian replica exchange, microcanonical analysis of the density of states, and bootstrapping
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