QMMM Update

From: Mcguire, Kelly (klmcguire_at_UCSD.EDU)
Date: Thu Oct 20 2022 - 20:29:15 CDT

• Next message: Oleksii Zdorevskyi: "Re: how to properly calculate the interaction between the QM and MM region"
• Previous message: Giacomo Fiorin: "Re: Use of Targeted MD vs. Colvars"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

I finally got both MOPAC 22.0.4 and ORCA 5.0.3 working for QMMM in NAMD 2.14. I can even run the mergefile.sh and grab_orca.sh files with qmSecProc without it crashing. However, if I try to open the MOPAC or ORCA outputs to view the orbitals, VMD 1.9.4a55 either complains that it can't open Orca version 5.0.3 even though it's a .orc output or no file type for the MOPAC output which is .out. Does anyone have a way to view the orbitals in VMD from both ORCA and MOPAC outputs? It seems like there hasn't been an update in years for utility. Thanks!

Dr. Kelly McGuire
Herzik Lab - Postdoc
Chemistry/Biochemistry Department
Natural Science Building, 4104A, 4106A, 4017

• Next message: Oleksii Zdorevskyi: "Re: how to properly calculate the interaction between the QM and MM region"
• Previous message: Giacomo Fiorin: "Re: Use of Targeted MD vs. Colvars"
• Messages sorted by: [ date ] [ thread ] [ subject ] [ author ] [ attachment ]

This archive was generated by hypermail 2.1.6 : Tue Dec 13 2022 - 14:32:44 CST