Quacpac TK 1.8.1¶
TIP3P water charges are now assigned when using Amber charge sets on molecules containing waters. The application of
OECharges.AmberFF94or any of the other Amber charge sets to waters with explicit hydrogens will produce oxygen charges of -0.834 and hydrogen charges of +0.417.
Minor bug fixes¶
The default behavior of
OETautomerOptionshas been changed from
falsewhen applying warts to titles.