VMD-L Mailing List

From: Francesco Pietra (chiendarret_at_gmail.com)
Date: Tue Oct 23 2018 - 11:04:27 CDT

Hi
I am trying to parameterize an organic molecule containing an oxetane ring.
The oxetane oxygen (OG3C51) is bound to a methylene carbon (CG3C41) and to
a carbon (CG3RC1) involved in another carbocycle, thus bearing a single
H-atom.

CGenFF (version 2.2.0, which includes the oxetane ring) server only
provided params for the CG3RC1-OG3C51 bond, not for the CG3C41-OG3C51 bond,
as complained by attempted minimization of the non-covalent complex of this
organic molecule with a protein.

Grateful for advice

francesco pietra