From: Nisler, Collin R. (nisler.1_at_buckeyemail.osu.edu)
Date: Wed Sep 13 2017 - 15:27:19 CDT
Hello, I'm back with another QM/MM question. I am attempting to run QM/MM with mopac2016. I followed the instructions for installation and all seems to have gone well. When I attempt to run the simulation, I get the error "FATAL ERROR: Error reading QM forces file. Wrong number of atom charges". I checked the output of mopac in the BaseDir (the qmmm_0.input.out file) and as far as I can tell everything went fine as it finished successfully. I have tried to run this with multiple different selections for the QM region, including one that was just a single residue. This is the QM input section of the NAMD conf file:
qmForces on
qmParamPDB MmC23_ASI_QM.pdb
qmColumn beta
qmBondColumn occ
QMElecEmbed on
QMSwitching on
qmBaseDir /mnt/home/nisler.1/labhome1/NAMD/QMMM/MmC23P15/QMMM/mop-mineq-01/QMmopMin01
qmConfigLine PM7 XYZ 1SCF MOZYME CUTOFF=9.0 AUX LET GRAD QMMM GEO-OK
qmMult 1 1
qmSoftware mopac
qmExecPath /export/labhome1/nisler.1/opt/mopac/MOPAC2016.exe
QMOutStride 1
QMPositionOutStride 1
Something must be happening during the mopac simulation that is changing the charges in the file being input to NAMD, but I'm not certain. Any help would be greatly appreciated, thanks.
Collin Nisler
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