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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:
The heavy atom the hydrogens are bonded to should absorb the hydrogen's mass and charge (if we're using charges)
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.
The text was updated successfully, but these errors were encountered:
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:
We can probably have a class method in
system.System
that does this.The text was updated successfully, but these errors were encountered: