RagnarB83 / chemshell-QMMM-protein-setupLinks
MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshell) and the ORCA code as QM code for Chemshell.)
☆24Updated last year
Alternatives and similar repositories for chemshell-QMMM-protein-setup
Users that are interested in chemshell-QMMM-protein-setup are comparing it to the libraries listed below
Sorting:
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆30Updated last year
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- A collections of scripts for working molecular dynamics simulations☆45Updated 5 months ago
- Examples of applications of pymbar to various problems in simulation and experiment☆24Updated 10 years ago
- Temperature generator for Replica Exchange MD simulations☆29Updated 3 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 7 years ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆39Updated 2 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆24Updated 6 years ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆16Updated 3 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 6 months ago
- ☆65Updated 5 months ago
- ☆40Updated last year
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆41Updated 4 years ago
- Analysis of non-covalent interactions in MD trajectories☆65Updated last year
- To run metadynamics simulations using openMM (based on Peter Eastman's script)☆13Updated 6 years ago
- Density based object completion over PBC.☆30Updated last year
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated last month
- The pDynamo molecular modeling and simulation program☆43Updated last month
- Lee-Ping's general purpose script for running OpenMM molecular dynamics simulations☆31Updated last year
- PyL3dMD: Python LAMMPS 3D Molecular Descriptors Package☆31Updated last year
- A tutorials suite for BioSimSpace.☆33Updated 2 months ago
- ☆22Updated 6 months ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆31Updated last month
- GridMAT-MD membrane analysis program☆25Updated 7 years ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 3 years ago
- ☆28Updated 2 years ago
- User Guide for MDAnalysis☆29Updated this week
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated last month