You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
I came across this potential problem when reading this issue thread. For OpenMM, existing crystallographic waters are (now) correctly preserved when adding ions. There is no logic do deal with this when using gmx genion, other than specifying the minimum distance between ions and non-solvent with -rmin, which doesn't seem to work very well. Although I imagine that this issue would rarely occur, we might need to add some logic to check which waters were replaced, and re-run if any crystallographic waters were removed. (Alternatively, we could just switch to using openmm.Modeller if it's more reliable.)
The text was updated successfully, but these errors were encountered:
This could be solved by having a a different water naming template for crystal waters, i.e. convert to that before solvating and using genion, then convert to the standard template afterwards.
lohedges
added a commit
to OpenBioSim/sire
that referenced
this issue
Aug 3, 2023
I came across this potential problem when reading this issue thread. For OpenMM, existing crystallographic waters are (now) correctly preserved when adding ions. There is no logic do deal with this when using
gmx genion
, other than specifying the minimum distance between ions and non-solvent with-rmin
, which doesn't seem to work very well. Although I imagine that this issue would rarely occur, we might need to add some logic to check which waters were replaced, and re-run if any crystallographic waters were removed. (Alternatively, we could just switch to usingopenmm.Modeller
if it's more reliable.)The text was updated successfully, but these errors were encountered: