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Achievement: Arctic Code Vault Contributor

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Achievement: Arctic Code Vault Contributor

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  1. make_resp make_resp Public

    Scripts for calculating RESP charges with Gaussian, starting only with .xyz file of your compound. Generate .mol2, .frcmod and .pdb with calculated RESP charges, for Molecular Dynamic simulations i…

    Shell 8 2

  2. conffit conffit Public

    Script for parameterizing single molecules using Paramfit and other tools.

    Shell 1