HopkinsLaboratory / MobCal-MPI
Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections
☆12Updated 4 months ago
Alternatives and similar repositories for MobCal-MPI:
Users that are interested in MobCal-MPI are comparing it to the libraries listed below
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆30Updated 3 weeks ago
- ☆43Updated last week
- Gauge-including magnetically induced currents.☆28Updated last year
- Automated Generation of Machine Learning Models of Molecular Potential Energy Surfaces☆71Updated 8 months ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆50Updated 3 years ago
- code for single-ended and double-ended molecular GSM☆56Updated 2 months ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆41Updated 10 months ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆41Updated last month
- A Python software package for saddle point optimization and minimization of atomic systems.☆94Updated 6 months ago
- Thermal and photochemical reaction path optimization and discovery☆62Updated 11 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆73Updated 2 months ago
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆52Updated last year
- The future of Packmol☆31Updated 2 weeks ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆36Updated 6 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated this week
- A python package for performing full multiple spawning nonadiabatic molecular dynamics simulations☆23Updated 2 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆60Updated 8 months ago
- Repository for all summer program related programs☆45Updated last year
- This small repository provides functionality for calculating the charge transfer integrals between two molecules.☆31Updated last year
- Course material for an undergraduate quantum chemistry lab class☆50Updated 7 months ago
- a tool for creating Molecular Dynamics-ready models of polymeric systems☆22Updated 6 years ago
- Molecular structure optimizer☆117Updated 2 years ago
- ☆58Updated last week
- do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals☆82Updated 10 months ago
- ☆52Updated this week
- Many-body dispersion library☆54Updated 6 months ago
- adcc: Seamlessly connect your program to ADC☆35Updated last week
- General Reference Configuration Interaction package☆14Updated 3 weeks ago
- VMD plugin for manipulating topology information☆36Updated 3 months ago