kennovo / lsfitparLinks
Program for robust fitting of bonded Molecular Mechanics parameters
☆15Updated 10 years ago
Alternatives and similar repositories for lsfitpar
Users that are interested in lsfitpar are comparing it to the libraries listed below
Sorting:
- Tutorials of few enhanced sampling methods along with bash script to run the method in a single shot..☆49Updated 4 years ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆35Updated 2 years ago
- Fast PBC wrapping and unwrapping for VMD☆24Updated last year
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆74Updated 2 years ago
- Set up relative free energy calculations using a common scaffold☆24Updated 5 months 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
- Temperature generator for Replica Exchange MD simulations☆29Updated 3 years ago
- A fast solver for large scale MBAR/UWHAM equations☆40Updated last year
- ☆65Updated 6 months ago
- Materials for 2023 workshop at CCPBioSim Training Week https://www.ccpbiosim.ac.uk/events/upcoming-events/eventdetail/104/-/training-week☆31Updated 2 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 11 years ago
- ☆31Updated this week
- ☆42Updated last year
- Martini 3 small molecule database☆69Updated 3 months ago
- Optimization of OpenFF parameters using ForceBalance and QCArchive☆11Updated 4 years ago
- Some of useful tcl scripts to analyse data from VMD☆15Updated 3 years ago
- OpenMM plugin to interface with PLUMED☆73Updated last week
- Implementing OPLS-AA/M Force field in OpenMM from CHARMM formatted parameter files☆15Updated 10 years ago
- A. Alenaizan's restricted electrostatic potential (RESP) plugin to Psi4☆34Updated 7 months ago
- Benchmark sets for binding free energy calculations: Perpetual review paper, discussion, datasets, and standards☆46Updated 4 years 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…☆32Updated 7 months ago
- Automatic MARTINI parametrization of small organic molecules☆72Updated 7 months ago
- RESP with inter- and intra-molecular constraints in Psi4.☆32Updated 2 years ago
- Python code for generating Boresch restraints from MD simulations☆22Updated 3 months ago
- ☆44Updated last week
- Density based object completion over PBC.☆30Updated last year
- An OpenMM plugin that implements the Alchemical Transfer Potential☆40Updated 2 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- Automatic Mutual Information Noise Omission☆15Updated last year
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 3 years ago