Differentiable molecular simulation of proteins with a coarse-grained potential
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Feb 21, 2022 - Python
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potential
Here are 9 public repositories matching this topic...
calculate madelung potential from VASP CONTCAR file
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Mar 13, 2024 - Python
A PyTorch Example of Potential Fitting
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Dec 10, 2018 - Python
Standardized parameterization of sinoatrial node myocyte action potentials
python duration ap numpy cycle scipy potential matplotlib recovery interval transient parameterization sinoatrial myocyte action-potential upstroke diastolic
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Aug 24, 2021 - Python
Master thesis: JAT (Jraph Attention Networks), a deep learning architecture to predict the potential energy and forces of molecules. Adapts Graph Attention Networks (GATv2) within the Message Passing Neural Networks framework to computational chemistry in JAX
deep-learning molecular-dynamics computational-chemistry attention potential molecules graph-attention-networks jax message-passing-neural-network
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Jun 18, 2024 - Python
Plot individual potential functions that comprise force fields. Ideal for presentations. Includes energy terms for bonds (harmonic), angles (harmonic), proper torsion (periodic cosine), improper torsion (harmonic), van der Waals (Lennard-Jones), electrostatics (Coulomb), and the Morse potential.
molecular-dynamics computational-chemistry morse molecular-simulation potential matplotlib coulomb-interactions harmonic cosine presentation-materials forcefield lennard-jones molecular-modeling vdw energy-functions
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May 5, 2021 - Python
This is the LPB-RAP model repository providing model stage 01 & 02 published in Holler et al., 2024a & b.
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Jan 6, 2025 - Python
Optimizing the parameters of a self-potential model using Particle Swarm Optimization (PSO). The self-potential method is used in geophysics to detect anomalies in subsurface materials. The goal of this project is to find the optimal parameters that best fit a self-potential profile using PSO.
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Sep 1, 2024 - Python
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