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.