degiacom / assembleLinks
a tool for creating Molecular Dynamics-ready models of polymeric systems
☆23Updated 6 years ago
Alternatives and similar repositories for assemble
Users that are interested in assemble are comparing it to the libraries listed below
Sorting:
- ☆78Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- VMD plugin for manipulating topology information☆41Updated 7 months ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆73Updated last year
- python scripts useful to users of computational chemistry software☆43Updated 3 years ago
- ☆61Updated 6 months ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆98Updated this week
- ORCA Python Interface☆109Updated last week
- ☆92Updated 3 months ago
- Gromacs to Lammps simulation converter☆88Updated 2 years ago
- Light-weight tight-binding framework☆183Updated last month
- Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections☆154Updated 2 months ago
- Thermal and photochemical reaction path optimization and discovery☆72Updated last year
- Development versions of the g-xTB method. Final implementation will not happen here but in tblite (https://github.com/tblite/tblite).☆125Updated 5 months ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆98Updated 2 months ago
- MDAnalysis wrapper around Packmol☆36Updated 2 years ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆22Updated last year
- Automatic MARTINI parametrization of small organic molecules☆72Updated 7 months ago
- Efficient And Fully Differentiable Extended Tight-Binding☆113Updated last week
- code for single-ended and double-ended molecular GSM☆64Updated last month
- An open source Python framework for transition interface and path sampling calculations.☆116Updated last month
- Molden2AIM is a utility program which can be used to create AIM-WFN, AIM-WFX, and NBO-47 files from a Molden file.☆59Updated 6 months ago
- a python package for the interfacial analysis of molecular simulations☆94Updated last week
- Gromacs Topology Files for common Ionic Liquids☆22Updated this week
- Python version of the modified Seminario method code☆16Updated 5 years ago
- Psi4Education Labs Public Repository. If you are submitting a new lab, please submit it to the psi4education-instructor repo.☆55Updated 3 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆50Updated 3 months ago
- Molecular structure optimizer☆130Updated 3 years ago