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MatthijsHak / MetalDock

Dock organometallic compounds to proteins/DNA/biomolecules
MIT License
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Gaussian 16 Linux Error #30

Closed rjrich closed 5 months ago

rjrich commented 5 months ago

I can run a geometry optimization on a Ru complex using Gaussian16 in Linux, but when using Gaussian16 via MetalDock, I get segmentation fault errors.

Here is the the Gaussian output from MetalDock:

===== %mem=3000MB %chk=geom_opt.chk %nprocshared=16 Will use up to 16 processors via shared memory.

P WB97XD/Def2TZVP pop(Hirshfeld) SCRF(PCM, solvent=Water) EmpiricalDi

spersion(GRIMME3 -BJDAMP) integral(dkh) opt(tight) QPErr --- A syntax error was detected in the input line. ) SCRF(PCM, solvent=Water) EmpiricalDisp '

One thing I noticed is that not all of the input from the gaussian_input.ini file is being recognized by MetalDock. For example, no matter what I enter for "mem", it always defaults to 3000MB. In addition, no matter what I enter (or do not enter) for the QM inputs, MetalDock always adds the following terms: "pop(Hirshfeld) SCRF(PCM, solvent=Water) EmpiricalDi spersion(GRIMME3 -BJDAMP) integral(dkh) opt(tight)"

Thanks.

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MatthijsHak commented 5 months ago

Hi,

Thanks for notifying this issue. This has been addressed in the new repository and should work correctly.