Python version of the modified Seminario method code
☆17Nov 15, 2020Updated 5 years ago
Alternatives and similar repositories for ModSeminario_Py
Users that are interested in ModSeminario_Py are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Tool to compute bond and angle force field parameters with the Seminario method☆14Apr 15, 2018Updated 8 years ago
- NAMD QM/MM Tutorial on Free Energy Profile of Reaction Mechanisms☆15Sep 14, 2018Updated 7 years ago
- Python wrapper for pgapack, the parallel genetic algorithm library☆18Jul 16, 2025Updated 10 months ago
- Catalyst design for the Morita−Baylis−Hillman Reaction using a graph-based genetic algorithm☆10Jul 15, 2024Updated last year
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆36Jun 18, 2025Updated 11 months ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- Polarisable force field for ionic liquids☆17Apr 16, 2026Updated last month
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆32May 6, 2024Updated 2 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆107Jul 5, 2024Updated last year
- OpenMM plugin for simulating electrochemical systems☆22Sep 23, 2024Updated last year
- ☆13Feb 18, 2025Updated last year
- the simple alchemistry library☆238Jan 23, 2026Updated 3 months ago
- Dihedral scanner with wavefront propagation☆37May 3, 2025Updated last year
- Computing 1-D atomic densities in macromolecular simulations: The density profile tool for VMD.☆38May 8, 2023Updated 3 years ago
- C++ toolkit for use in reading in and analyzing Gromacs files☆13Oct 3, 2020Updated 5 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- A curated list of awesome appsec tools available on Ubuntu 🗄️☆12Mar 4, 2024Updated 2 years ago
- scalable multi-fidelity machine learning☆10Jul 16, 2021Updated 4 years ago
- IQmol is an open source molecular editor and visualization package☆108Dec 15, 2022Updated 3 years ago
- Density based object completion over PBC.☆30Apr 23, 2026Updated 3 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Nov 7, 2023Updated 2 years ago
- A ready-to-use energy diagram drawing program☆13Nov 23, 2023Updated 2 years ago
- Fortran Design Patterns.（Fortran语言设计模式）☆16Jul 25, 2024Updated last year
- Brief tutorial illustrating gprof and AMD uProf☆11Aug 8, 2024Updated last year
- ☆18Oct 30, 2023Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆10Feb 18, 2026Updated 3 months ago
- Examples from performance tuning workshop☆12Aug 8, 2024Updated last year
- Data and script of Umbrella Sampling for molecular transmembrane☆14Jun 21, 2024Updated last year
- A general small molecule force field descended from AMBER99 and parm@Frosst, available in the SMIRNOFF format☆31Feb 18, 2026Updated 3 months ago
- Gromacs Implementation of OPLS-AAM Force field☆15Aug 5, 2018Updated 7 years ago
- Python implementation of the string method to compute the minimum energy path between two points on any 2-dimensional energy landscape.☆13May 13, 2024Updated 2 years ago
- ☆13Aug 1, 2022Updated 3 years ago
- A collection of utilities written in Modern Fortran☆10Sep 15, 2024Updated last year
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆20Oct 31, 2019Updated 6 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Python implementation of the multistate Bennett acceptance ratio (MBAR)☆301Feb 12, 2026Updated 3 months ago
- Slides and code for PyData Berlin 2017, Introduction to Julia, tutorial.☆10Jun 30, 2017Updated 8 years ago
- Why debate R vs python, when you can convert R to python?☆16Apr 24, 2020Updated 6 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Sep 18, 2023Updated 2 years ago
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆16Oct 21, 2015Updated 10 years ago
- Subset of AmberTools, with updates and modifications☆18May 9, 2026Updated last week
- ☆14Feb 8, 2022Updated 4 years ago