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Pre-atomtyped compounds #5

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ahy3nz opened this issue Jul 16, 2019 · 0 comments
Open

Pre-atomtyped compounds #5

ahy3nz opened this issue Jul 16, 2019 · 0 comments

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@ahy3nz
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ahy3nz commented Jul 16, 2019

This will try to resemble a charmm-gui-esque workflow. Parameters and atomtypes for everything are already provided in files suitable for charmm/gromacs/namd/openmm, but there is some usage of mbuild and foyer to rapidly build a system.

Raising this issue to make me do this
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