VMD-L Mailing List

From: David Sáez (davidsaezsan_at_gmail.com)
Date: Wed Feb 19 2020 - 10:06:54 CST

Dear community,

When calculating charges for a thioester o ester compounds the plugin
places water molecules in front of hydrogens (correct according to
tutorial), oxygens (correct according to tutorial) and also the carbonylic
carbon atom (C*=O). Is this correct according to the parametrization
protocol, or should I remove the last water molecule?

Thanks.