lwwilson1

apbs

Software for biomolecular electrostatics and solvation calculations

AdventOfCode2021

apbs

Software for biomolecular electrostatics and solvation calculations

Issues

MD_parallel

Coulomb/ screened Coulomb molecular dynamics with MPI. Working direct summation code and in-progress ORD treecode methods

mesh_routines

This repo is a submodule for APBS, containing meshing routines used by tabipb and pb_sam compiled for Mac, Linux, and Windows. This repo is used when building APBS.

openacc_tutorial

TABIPB

This TABIPB repo serves as a submodule to APBS, and also works as a standalone distribution.

BaryTree

BaryTree is a library for fast computation of N-body interactions on multiple GPUs, based on barycentric Lagrange and Hermite polynomial interpolation treecodes, using OpenACC for GPU parallelization.

TABI-PB

TABI-PB (treecode-accelerated boundary integral) solves the linear Poisson-Boltzmann equation. This TABI-PB repo serves as a submodule to APBS, and also works as a standalone distribution.

lwwilson1/TABIPB

This TABIPB repo serves as a submodule to APBS, and also works as a standalone distribution.

lwwilson1/AdventOfCode2021

lwwilson1/apbs

Software for biomolecular electrostatics and solvation calculations

lwwilson1/Issues

lwwilson1/MD_parallel

Coulomb/ screened Coulomb molecular dynamics with MPI. Working direct summation code and in-progress ORD treecode methods

lwwilson1/mesh_routines

This repo is a submodule for APBS, containing meshing routines used by tabipb and pb_sam compiled for Mac, Linux, and Windows. This repo is used when building APBS.

lwwilson1/openacc_tutorial

lwwilson1/pb_solvers

Analytic and Semi-Analytic solvers for Poisson-Boltzmann equations

lwwilson1/slater_integrator

lwwilson1/Treecode_RISM_CP

lwwilson1/Treecode_RISM_PC_Forces

Particle-cluster treecode for calculating forces, with virtual grid sources and with particle targets