Tangram DummyAtoms

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Apply the Cationic Dummy Atom approach to parametrize metal-containing systems using the Ambertoools suite

Features

  • The extension will generate PRMTOP and INPRCD files for your system, compatible with Amber & OMMProtocol/OpenMM.
  • Multiple atom sites allowed seamlessly.
  • If this extension is installed, a reversible, subtle modification to UCSF Chimera’s MetalGeom extension will allow arbitrary elements to be placed at vacant positions, instead of just oxygens.

Usage

[WIP]

Requirements

  • libtangram, pychimera
  • ambermini
conda install -c insilichem/label/dev  -c insilichem -c rdkit -c omnia tangram_dummyatoms

Note

This package might need that you launch UCSF Chimera with pychimera --gui