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Add ability to run UA systems #4

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chrisjonesBSU opened this issue Feb 8, 2023 · 0 comments
Open

Add ability to run UA systems #4

chrisjonesBSU opened this issue Feb 8, 2023 · 0 comments
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@chrisjonesBSU
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We can get a pretty big performance bump if we try out some of these advanced sampling techniques using united atom (UA) systems instead of all-atom (AA).

There are methods in both polybinder and placnkton that can remove the hydrogens. A couple things to keep in mind:

  1. The heavy atom the hydrogens are bonded to should absorb the hydrogen's mass and charge (if we're using charges)
  2. We have to keep the hydrogens in place when applying a forcefield, so removing them needs to be done in the Parmed structure.

We can probably have a class method in system.System that does this.

@chrisjonesBSU chrisjonesBSU self-assigned this Feb 8, 2023
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