anjibabuIITK / TCL_VMD_scriptsLinks
Some of useful tcl scripts to analyse data from VMD
☆14Updated 3 years ago
Alternatives and similar repositories for TCL_VMD_scripts
Users that are interested in TCL_VMD_scripts 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..☆48Updated 4 years ago
- Temperature generator for Replica Exchange MD simulations☆28Updated 2 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆40Updated last week
- Tutorial to run AMBER umbrella COM restraint code and derive free energy of transfer profile for methanol through DMPC membrane☆37Updated last year
- ☆65Updated last week
- Martini 3 small-molecule database☆62Updated 11 months ago
- MM and QM/MM setup for a metalloprotein using GROMACS, Chemshell and ORCA (Using the CHARMM forcefield (both in GROMACS and with Chemshe…☆23Updated last year
- Examples of applications of pymbar to various problems in simulation and experiment☆22Updated 10 years ago
- Density based object completion over PBC.☆30Updated 7 months ago
- Sample inputs and tutorial for GROMACS-2022/CP2K QMMM interface☆35Updated 3 years ago
- scripts for analyzing molecular dynamics trajectories using VMD☆39Updated 10 years ago
- A Python module for carrying out GCMC insertions and deletions of water molecules in OpenMM.☆72Updated 2 years ago
- A Tutorial for quasi Markov State Model(qMSM) developed by Huang Group, Dept of Chemistry at UW-Madison☆18Updated 2 years ago
- PARENT: a parallel software suite for the calculation of configurational entropy in biomolecular systems☆15Updated 3 years ago
- A python implementation of the string method with swarms of trajectories using GROMACS☆18Updated 2 years ago
- Gromacs Implementation of OPLS-AAM Force field☆14Updated 6 years ago
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- Set up relative free energy calculations using a common scaffold☆24Updated 3 months ago
- Restraintmaker is a tool intended to build Position or Distance restraints for Molecular Dynamics simulations (or any other simulation te…☆19Updated 2 years ago
- 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 last year
- ☆41Updated 3 weeks ago
- Q6 Repository -- EVB, FEP and LIE simulator.☆34Updated last year
- Python code for generating Boresch restraints from MD simulations☆22Updated 2 years ago
- Different run and analysis scripts as described in the research guides.☆13Updated 3 years ago
- Several QM/MM tutorials for biological simulations adapted to CP2K. Tutorials adapted from AMBER, GMX, NAMD and CPMD softwares.☆22Updated 5 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- ☆10Updated 5 years ago
- ☆37Updated 10 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
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 3 years ago