Lorenz Lab
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Molecular-Dynamics
Molecular-Dynamics PublicThis repository is for storing scripts for carrying out general MD analysis that you have used and might be useful for other members of the group.
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polymer_db
polymer_db PublicThis repository stores the results and the analysis of a polymer_db
Python 1
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pysoftk_inputs_tests
pysoftk_inputs_tests PublicProvided scripts to support our rebuttal letter
Repositories
- publications Public
Repository for files for building systems (forcefield files that are not generally available, packmol, ..), running simulations (e.g. mdp, top, gro), and specific analysis scripts.
- new_polymers_vienna Public
Repository storing the relaxed positions of the new polymers for the collaboration.
- kurf_2023 Public
KURF project creating a Deep Graph Attention Network and Encoder Decoder to calculate HOMO & LUMO values by Kourosh Zarei.
- submission_scripts Public
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