Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with calculated RESP charges, for Molecular Dynamic simulations in Amber.
☆10Mar 26, 2019Updated 7 years ago
Alternatives and similar repositories for make_resp
Users that are interested in make_resp are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.☆65Updated this week
- Gibbs sampling for expanded ensembles and replica exchange simulations☆11Jun 1, 2014Updated 12 years ago
- Generate Ramachandran plots for single PDB structure and as heatmap for MD trajectory☆11Apr 6, 2022Updated 4 years ago
- A tool for visualizing Martini force field simulations in VMD☆26May 11, 2026Updated 4 months ago
- ☆15Jun 26, 2018Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Tools for coarse-grained molecular dynamics simulations using the SPICA force field☆13May 12, 2026Updated 4 months ago
- Tutorials on doing AMBER based Metadynamics and Gaussian Accelerated MD (GaMD)☆13Dec 1, 2025Updated 9 months ago
- ☆16Dec 24, 2016Updated 9 years ago
- Robust and stable clustering of molecular dynamics simulation trajectories.☆20Sep 2, 2022Updated 4 years ago
- MOPAC wrapper providing the PM6-ML correction☆25Mar 23, 2026Updated 6 months ago
- Code and datasets from the publication https://doi.org/10.1186/s13321-023-00787-9☆22Apr 21, 2024Updated 2 years ago
- Tutorial on the setup and simulation of a membrane protein with AMBER Lipid21 and PACKMOL-Memgen☆77Aug 11, 2023Updated 3 years ago
- A tutorials suite for BioSimSpace.☆37Oct 22, 2025Updated 11 months ago
- Dynamic Histogram Analysis To Determine Free Energies and Rates from Biased Simulations☆23Mar 13, 2018Updated 8 years ago
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Jan 20, 2022Updated 4 years ago
- Ramachandran plotting tool☆22Jul 21, 2026Updated 2 months ago
- Tutorial to build AMBER compatable protein+lipid systems☆17Apr 19, 2017Updated 9 years ago
- Build coarse-grained mapping for molecules from a web-GUI☆20Sep 10, 2021Updated 5 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Feb 11, 2021Updated 5 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆46May 21, 2026Updated 4 months ago
- Molecular inferring project developed by the Discrete Mathematics Lab at Kyoto University.☆10May 26, 2026Updated 3 months ago
- Bondorder and formal charge determination for molecules☆10Jan 16, 2022Updated 4 years ago
- Some tutorials on how to use AMBER simulation package. Especially for Amber22+AmberTools23.☆22Sep 8, 2025Updated last year
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- ☆10Feb 18, 2020Updated 6 years ago
- ☆24Jan 16, 2024Updated 2 years ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32May 26, 2023Updated 3 years ago
- Gromacs topology template generator☆16Jul 15, 2021Updated 5 years ago
- ☆11Oct 28, 2022Updated 3 years ago
- Python Tools for NAMD☆24May 7, 2025Updated last year
- Analysis of non-covalent interactions in MD trajectories☆71Jan 3, 2025Updated last year
- A Python 3 script for cleaning up the PDB file☆11Dec 20, 2017Updated 8 years ago
- ☆34Aug 28, 2026Updated 3 weeks ago
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- Coming Soon...☆10Mar 14, 2022Updated 4 years ago
- ☆12Apr 21, 2026Updated 5 months ago
- A Python3 script for removal of outlier sequences from a multiple sequence alignment (FASTA format).☆10Jul 6, 2026Updated 2 months ago
- The code for the QuickVina homepage.☆37Nov 7, 2022Updated 3 years ago
- A toolkit to bulk-submission, download, analysis and summarizing data from abYsis.org☆10Apr 20, 2020Updated 6 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆87Sep 15, 2026Updated last week
- Geometric super-resolution for molecular geometries☆43Jun 15, 2022Updated 4 years ago