From: He, Amy via AMBER <amber.ambermd.org>
Date: Sun, 9 Jun 2024 02:24:11 +0000
Hi!
OPC water has a slightly different geometry than TIP3P water. If you can tolerate the difference or are able to re-optimize water’s geometry in Terachem, you could just replace the atoms’ names and residues’ names in the PDB file (and delete the 4th point in OPC waters).
From: Abdelrahman, Noureen via AMBER <amber.ambermd.org>
Date: Saturday, June 8, 2024 at 6:19 PM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] Transform TIP3P to OPC
Hello all,
Is there a way I can transform opc water atoms to tip3p? I am trying to use Terachem on a system, and I want to include water molecules in my QM region, but Terachem doesn't work with OPC. So I am wondering if there's a way to transform those specific water molecules that I want to include into TIP3P for Terachem to run?
