kennovo / lsfitpar
Program for robust fitting of bonded Molecular Mechanics parameters
☆15Updated 9 years ago
Alternatives and similar repositories for lsfitpar:
Users that are interested in lsfitpar are comparing it to the libraries listed below
- Fast PBC wrapping and unwrapping for VMD☆23Updated 2 months ago
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆30Updated last year
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆43Updated 4 years ago
- Set up relative free energy calculations using a common scaffold☆22Updated 5 months ago
- Temperature generator for Replica Exchange MD simulations☆27Updated 2 years ago
- A fast solver for large scale MBAR/UWHAM equations☆38Updated 5 months ago
- This pipeline is executing a RE-EDS run for relative free energy calculations. It can be used for example for calculation of hydration fr…☆30Updated 11 months ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Updated 3 years ago
- Python code for generating Boresch restraints from MD simulations☆18Updated 2 years ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆30Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆21Updated 5 years ago
- ☆26Updated this week
- Gromacs Implementation of OPLS-AAM Force field☆13Updated 6 years ago
- A free energy command line tool using alchemlyb☆14Updated 2 years ago
- the simple alchemistry test set☆9Updated last month
- An OpenMM plugin that implements the Alchemical Transfer Potential☆39Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆18Updated 10 years ago
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆15Updated last year
- Advanced toolkit for binding free energy calculations☆32Updated last month
- ☆15Updated 8 years ago
- ☆26Updated last year
- Density based object completion over PBC.☆27Updated 2 months ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆31Updated last year
- Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits☆11Updated 2 weeks ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆64Updated last year
- Calculation of water/solvent partition coefficients with Gromacs.☆26Updated 4 months ago
- Compare optimized geometries and energies from various force fields with respect to a QM reference.☆13Updated 3 years ago
- OpenMM scripts for polarisable molecular dynamics with the AMOEBA force field☆24Updated 4 years ago
- Different run and analysis scripts as described in the research guides.☆12Updated 2 years ago