VMD-L Mailing List

From: Bennion, Brian (bennion1_at_llnl.gov)
Date: Fri Oct 21 2022 - 14:44:12 CDT

4 so far this morning...

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From: Mcguire, Kelly <klmcguire_at_UCSD.EDU>
Sent: Friday, October 21, 2022 12:42 PM
To: Bennion, Brian <bennion1_at_llnl.gov>; vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: Re: QMMM Update

How many do you see?

Sent via the Samsung Galaxy S22 5G, an AT&T 5G smartphone
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From: Mcguire, Kelly <klmcguire_at_UCSD.EDU>
Sent: Friday, October 21, 2022 12:42:37 PM
To: Bennion, Brian <bennion1_at_llnl.gov>; vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: Re: QMMM Update

No, I just emailed it in once...

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________________________________
From: Bennion, Brian <bennion1_at_llnl.gov>
Sent: Friday, October 21, 2022 12:33:20 PM
To: Mcguire, Kelly <klmcguire_at_UCSD.EDU>
Subject: Re: QMMM Update

Do you mean to keep sending out this message?
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From: owner-vmd-l_at_ks.uiuc.edu <owner-vmd-l_at_ks.uiuc.edu> on behalf of Mcguire, Kelly <klmcguire_at_UCSD.EDU>
Sent: Friday, October 21, 2022 9:36 AM
To: vmd-l_at_ks.uiuc.edu <vmd-l_at_ks.uiuc.edu>
Subject: vmd-l: QMMM Update

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