alexamist / make_resp
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.
☆8Updated 5 years ago
Alternatives and similar repositories for make_resp:
Users that are interested in make_resp are comparing it to the libraries listed below
- fast functionalisation of molecules☆36Updated 3 years ago
- kinetic isotope effect prediction with Gaussian☆15Updated last year
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆27Updated 9 months ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated last month
- Python-based library for working with computational chemistry files☆16Updated 6 months ago
- energetic sorting of conformer rotamer ensembles☆10Updated 2 years ago
- Software tools for fragment-based drug discovery (FBDD)☆27Updated 4 years ago
- Template-directed automatic generation of transition state structures.☆9Updated 8 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 5 years ago
- Data set of protein-ligand complexes with reliable experimental structures and affinities☆29Updated last week
- A command line application to launch molecular dynamics simulations with OpenMM☆40Updated 2 years ago
- Implementation of the SGNN graph neural network for 1H and 13C NMR prediction and a tool for distinguishing different molecules based on …☆14Updated last year
- ☆25Updated last year
- Solvent network analysis. Hop is a python package based on MDAnalysis to analyze solvation dynamics.☆14Updated 6 years ago
- ☆11Updated 2 years ago
- Implementation of MOFF force field. Please cite us at Latham, A; Zhang, B J. Chem. Theory Comput. 2021, 17, 3134. (https://pubs.acs.org/d…☆9Updated 2 years ago
- PharmaMind® is an innovative drug discovery platform that integrates advanced artificial intelligence and computational simulation design…☆23Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- A collections of scripts for working molecular dynamics simulations☆42Updated 8 months ago
- GaudiMM: A modular optimization platform for molecular design☆32Updated 9 months ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆20Updated last year
- An implementation of the Solubility Forecast Index (SFI)☆20Updated 2 years ago
- A Python toolbox to work with molecular similarity☆37Updated 6 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- ☆18Updated 2 years ago
- example demonstrating a free energy estimation starting from OFF and OpenMM☆11Updated 4 years ago
- Gromacs topology template generator☆15Updated 3 years ago