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Topology sanity checklist #105

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ahy3nz opened this issue Mar 21, 2019 · 2 comments
Open

Topology sanity checklist #105

ahy3nz opened this issue Mar 21, 2019 · 2 comments
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attention Something to take note of documentation

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@ahy3nz
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ahy3nz commented Mar 21, 2019

Keeping a running list of sanity checks for molecular simulation

  • Charge neutrality
  • Overly-long bonds (will need MIC information)
  • Rigid bonds that aren't at their equilibrium bond length
  • All bonds, angles, dihedrals, etc. have parameters

Anyone is welcome to post things that would be good sanity checks

@ahy3nz
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ahy3nz commented Mar 21, 2019

  • If 2 Bonds are "adjacent", then there should be an associated Angle (but for drude oscillators, while a bond is defined for the drude particle, there should be no angles involving the drude) (see discussion in this PR Topology update calls #85 )

@mattwthompson
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For the above case, that should be fine as long as we have a different class for the connection that ties drude oscillators to their parent atoms (Spring ?)

@ahy3nz ahy3nz added documentation attention Something to take note of labels Mar 25, 2019
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