VMD-L Mailing List

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Wed Apr 10 2019 - 15:15:17 CDT

Anyone have any experience or ideas on how to read in .molden files that have been concatenated during a QMMM, just as we can do with ORCA .out files? I have concatenated my qmmm.molden files for each step, but when I load it as a MOLDEN filetype, it just reads in the first output in the concatenated file and ignores all of the other outputs. So far, using Terachem instead of ORCA for my QMMM, I have ~4000 steps. I would like to see the orbitals for each step just like with ORCA.

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602