strodel-group / ATRANET
☆14Updated 9 months ago
Alternatives and similar repositories for ATRANET:
Users that are interested in ATRANET are comparing it to the libraries listed below
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- ☆33Updated 6 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- Robust Equilibration Detection☆20Updated last month
- Enhanced sampling methods for molecular dynamics simulations☆36Updated 2 years ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- Set of tools for input preparation for conserved water search from MD trajectories (gromacs, amber) and their analysis☆17Updated 4 months ago
- A tutorials suite for BioSimSpace.☆24Updated last month
- RESP with inter- and intra-molecular constraints in Psi4.☆30Updated last year
- A Deep Neural Network to predict small molecule torsion energy profiles with the accuracy of QM☆39Updated 2 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆20Updated 10 years ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆22Updated 9 months ago
- Bayesian Multistate Bennett Acceptance Ratio Method☆13Updated 2 months ago
- Python module for identification of conserved water molecules from molecular dynamics trajectories.☆12Updated 3 months ago
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- Entropy from PDB conformational ensembles☆7Updated 11 months ago
- Repository for MD methods and analysis from submitted or published work☆17Updated last year
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆18Updated 2 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆22Updated 7 months ago
- ☆12Updated 2 months ago
- ☆15Updated 2 years ago
- Automated calculation of cavity in molecular cages☆18Updated last week
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆31Updated last year
- A simple implementation of replica exchange MD simulations for OpenMM.☆23Updated 3 years ago
- ☆26Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆21Updated 3 months ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Scripts, inputs and the results generated as part of the training the Sage line of OpenFF force fields.☆21Updated last year
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆26Updated this week