swillow Goto Github PK
Name: Soohaeng Yoo Willow
Type: User
Company: Sungkyunkwan University
Location: Suwon, South Korea
Soohaeng Yoo Willow's Projects
autoforce
Sparse Gaussian Process Potentials
jax-md
Differentiable, Hardware Accelerated, Molecular Dynamics
jax_amber
Estimate the Amber Potential Energy using jax
libint
Libint is a high-performance library for computing Gaussian integrals in quantum mechanics
mbe_pol
A simple program of the embedded many-body expansion method
modelingworkshop
Introduction of biomolecular potential energy functionals
mpqc
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
openmmgridforce
OpenMM plugin to calculate a potential energy using grid points
pdb2amber
Generate an Amber prmtop file from a pdb file.
pyscf
Python module for quantum chemistry
pyscf_epol
Calculate the polarization energy using pyscf
pyscf_esp
Calculate electrostatic potential charge using pyscf
pyscf_mbe_pol
A fragment-based method with polariziability
sci.rep.5.14358
w-pimd
Path Integral Molecular Dynamics
w-qcmol
Calculate HF/MP2 energy.
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