pamellaccar / gromacs_plumed_hremd
A step-by-step tutorial to run Molecular Dynamics Simulations with enhanced sampling of a pepitide using PLUMED implemented in GROMACS to perform replica exchanges
☆14Updated last year
Alternatives and similar repositories for gromacs_plumed_hremd:
Users that are interested in gromacs_plumed_hremd are comparing it to the libraries listed below
- Pras Server is a library to repair PDB or mmCIF structures, add missing heavy atoms and hydrogen atoms and assign secondary structure by …☆27Updated 9 months ago
- Lab policies, training, style guides, etc.☆35Updated last year
- Repo for the publication titled: "Key Interaction Networks: Identifying Evolutionarily Conserved Non-Covalent Interaction Networks Across…☆15Updated last year
- We provide a set of scripts to calculate native contacts from a MD. Native contacts are determined according to the overlap and rCSU appr…☆16Updated 9 months ago
- ☆39Updated 2 years ago
- Some notes (cookbook) for pyMol. Protein Crystallography course.☆15Updated 3 years ago
- ☆32Updated last year
- ☆21Updated last year
- Input files for GROMACS tutorials written for the Journal of Physical Chemistry B☆19Updated 9 months ago
- Molecular Dynamics for Experimentalists☆55Updated 3 weeks ago
- ☆38Updated 3 weeks ago
- Random Acceleration Molecular Dynamics in GROMACS☆36Updated 9 months ago
- ☆28Updated last year
- Scores for Hydrophobicity and Charges based on SASAs☆31Updated last month
- ☆34Updated 7 months ago
- ☆13Updated 9 months ago
- ☆25Updated last year
- An open-source library for the analysis of protein interactions.☆29Updated 3 years ago
- ☆18Updated 3 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆58Updated last month
- ☆15Updated 3 weeks ago
- Academic license pre-required. While FEP Plus charge you 100,000 USD per year. Here comes the FEP-Minus, it is a Schrodinger FEP Plus ide…☆20Updated 8 months ago
- An efficient approach to RMSD-Based HDBSCAN Clustering of long Molecular Dynamics☆15Updated 2 years ago
- Direct-to-SVG small molecule drawer.☆24Updated 2 months ago
- model builder for molecular dynamics simulations☆13Updated 2 years ago
- KIF - Key Interactions Finder. A python package to identify the key molecular interactions that regulate any conformational change.☆29Updated 10 months ago
- Analysis of non-covalent interactions in MD trajectories☆56Updated 3 months ago
- Software for the prediction of DEER and PRE data from conformational ensembles.☆12Updated last week
- Boltzmann-ranked alternative protein conformations from reduced-MSA AlphaFold2☆46Updated this week
- Analyse Nucleic Acids Structure and Simulations with baRNAba☆42Updated last year