The peleffy (PELE Force Field Yielder) is a Python package that builds PELE-compatible force field templates.
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Nov 23, 2024 - Python
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pele
Here are 8 public repositories matching this topic...
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Aug 30, 2019 - Python
"This repository contains codes, input files, output data, and analyses related to the energy optimization of molecular structures using software such as Gaussian, Orca, PELE, and OPTIM."
python open-source chemistry physics molecular-dynamics density-functional-theory gaussian computational-chemistry scientific-computing quantum-chemistry data-analysis orca optimization-tools molecular-modeling pele chemical-physics energy-optimization molecular-optimization
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Jan 4, 2025 - Python
Python program to run several PELE simulations in a very authomaticall way
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Mar 28, 2020 - Python
A compilation of benchmarks to validate the parameterization of peleffy (PELE Force Field Yielder).
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Dec 17, 2020 - Jupyter Notebook
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