cepid-cces / hpccsLinks
The High Performance Collision Cross Section (HPCCS) is a new software for fast and accurate calculation of CCS for molecular ions. Based on the Trajectory Method (TM), HPCCS was parallelized and optimized to be an user-friendly program.
☆17Updated 5 years ago
Alternatives and similar repositories for hpccs
Users that are interested in hpccs are comparing it to the libraries listed below
Sorting:
- kinetic isotope effect prediction with Gaussian☆17Updated 2 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Updated 11 months ago
- CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich☆18Updated 3 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- A fully GPU-accelerated molecular dynamics program for the Martini force field☆35Updated 2 years ago
- PyTorch Autodiff DFT-D4 Implementation.☆22Updated last week
- Program package for the quantum mechanical calculation of EI mass spectra using automated reaction network exploration☆21Updated 3 months ago
- OpenMM plugin to interface with XTB☆19Updated last month
- GNN models and Datasets for Halogen BDEs☆11Updated 2 years ago
- ☆21Updated 3 years ago
- ARC - Automatic Rate Calculator☆46Updated last week
- A simple Lennard-Jones molecular dynamics software☆28Updated last year
- Tinker-HP: High-Performance Massively Parallel Evolution of Tinker on CPUs & GPUs☆100Updated 5 months ago
- Python-based library for working with computational chemistry files☆21Updated last month
- A physical property evaluation toolkit from the Open Forcefield Consortium.☆57Updated this week
- Modern and fast molecular analysis and modeling library for C++ and Python☆35Updated 8 months ago
- Quantum mechanic mass spectrometry calculation program☆47Updated 4 months ago
- Solvent accessible surface area calculation☆20Updated 9 months ago
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆33Updated last year
- Symbiotic computational chemistry; Public repository.☆20Updated 7 years ago
- A HOOMD-blue component for soft matter simulations.☆25Updated this week
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- libdlfind is a C-API and Python interface to the DL-FIND geometry optimization library☆21Updated last year
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆30Updated 3 weeks ago
- A collection of interpretive chemical tools for analyzing outputs of the quantum chemistry calculations.☆53Updated last year
- SIMD instructions for faster distance calculations.☆24Updated 2 months ago
- Partial Charge assignment for Molecular Dynamics☆23Updated last week
- An engine for electrostatic ML embedding for multiscale modelling.☆25Updated last week
- A plugin that allows the use of Tensorflow in Hoomd-Blue for GPU-accelerated ML+MD☆33Updated last year