jbarnoud / cgbuilderLinks
Build coarse-grained mapping for molecules from a web-GUI
☆17Updated 4 years ago
Alternatives and similar repositories for cgbuilder
Users that are interested in cgbuilder are comparing it to the libraries listed below
Sorting:
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 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
- Density based object completion over PBC.☆30Updated last year
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆42Updated 2 months ago
- A simple implementation of replica exchange MD simulations for OpenMM.☆24Updated 4 years ago
- Perform polymerization and crosslinking in MARTINI coarse-grained forcefield using GROMACS MD package☆25Updated last week
- A Python toolkit for the analyis of lipid membrane simulations☆32Updated 3 months ago
- Robust Equilibration Detection☆26Updated 4 months ago
- Temperature generator for Replica Exchange MD simulations☆30Updated 3 years ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- ☆24Updated 7 months ago
- COSMO: COarse-grained Simulation of intrinsically disordered prOteins with openMM☆15Updated 5 months ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆21Updated this week
- TS2CG version 2☆26Updated last month
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆31Updated last week
- ☆42Updated last year
- Martini 3 small molecule database☆69Updated 3 months ago
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- MDAnalysis tool to calculate membrane curvature.☆35Updated 6 months ago
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- ☆13Updated 6 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Useful Collective Variables for OpenMM☆17Updated last year
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- Set up relative free energy calculations using a common scaffold☆24Updated 5 months ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Updated 3 weeks ago
- Coarse-grained mapping and parametrisation for the Martini 3 forcefield☆22Updated 5 months ago