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equilibration

Here are 3 public repositories matching this topic...

computational_optimization

christakakis / computational_optimization

Diving into algorithms used for the solution of optimization problems.

optimization linear-programming optimization-algorithms exterior-point-simplex-algorithm equilibration k-ton-algorithm

Updated Jul 14, 2023
Jupyter Notebook

francescopatane96 / Molecular-dynamics-with-NAMD

Perform molecular dynamics experiments (MD) with NAMD on colab

bioinformatics simulation pdb dynamics minimization molecular-dynamics protein charmm namd isoforms md moleculardynamics biotechnology mutants dynamicssimulation groomacs equilibration

Updated Aug 20, 2022
Jupyter Notebook

shubhamkrpandey19 / gmx_automated_MDsimulation

This bash script requires gromacs and python installed on your system.

production molecular-dynamics-simulation gromacs energy-minimization matplotlib-pyplot equilibration

Updated Feb 23, 2024
Shell

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