VMD-L Mailing List

From: McGuire, Kelly (mcg05004_at_byui.edu)
Date: Fri Mar 15 2019 - 11:02:30 CDT

Not sure if this is an NAMD or VMD bug. In my QMMM NAMD config file (using ORCA), I have:

qmConfigLine "!RI BP86 def2-SVP def2/J Grid5 NoFinalGrid EnGrad NormalSCF printbasis"
qmConfigLine "%%output PrintLevel Mini Print\[ P_Mulliken \] 1 Print\[P_AtCharges_M\] 1 end"
qmConfigLine "%%output Print\[ P_Basis \] 2 Print\[ P_MOs \] 1 end"
qmConfigLine %%scf
qmConfigLine maxiter 500
qmConfigLine shift shift 0.1 erroff 0 end
qmConfigLine damp fac 0.80 erroff 0.001 end
qmConfigLine end

I use grab_orcah.sh to concatenate the Orca outputs into a .orc file. When I try to open this in VMD and view the orbitals, VMD does not load any orbitals. I also tried using orcaviewer.tcl to open the orca viewer plugin, but no orbitals are loaded. This is what VMD's console reads:

orcaplugin) Orca version: 4.0.1
Found commands.
orcaplugin) No molecule charge found. Exiting
orcaplugin) No molecule multiplicity found. Exiting
orcaplugin) Number of electrons not found. Exiting
New element found: H
New element found: C
New element found: N
New element found: O
New element found: Cu
New element found: H
orcaplugin) Parsed 975 uncontracted basis functions.
orcaplugin) Filled basis arrays.
orcaplugin) Found multiple appended gradient calculations: 12
orcaplugin) Timestep 0:
orcaplugin) ============
orcaplugin) Number of SCF iterations: 36
orcaplugin) Found wavefunction of type 0.
orcaplugin) ERROR. Only s/p/d/f-shells are supported.
orcaplugin) No canonical wavefunction present for timestep 0
orcaplugin) Frames read: 1

IF I remove the SCF block from my config file, then orbitals can be loaded. BUT, I need those SCF commands to help with convergence. If I don't use it, my QMMM minimization takes 305 hours. With the SCF block, it takes 90 hours.

Kelly L. McGuire

PhD Candidate

Biophysics

Department of Physiology and Developmental Biology

Brigham Young University

LSB 3050

Provo, UT 84602