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Version 0.51
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@davidlmobley davidlmobley released this 05 Apr 18:32
· 15 commits to master since this release
v0.51
7bf484b
  • Introduces automatically-generated input files for CHARMM, DESMOND, and LAMMPS, and alternate GROMACS files generated via ParmEd rather than acpype
  • Reorganizes (renames) directories containing input files for simulations
  • Provides energy comparison of all automatically generated files in simulation_comparison_input
  • Adds of notebooks directory with IPython notebook which can generate input for hydration calculations on OpenEye platforms like Orion
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