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grimme-lab / xtbiff

General Intermolecular Force Field based on Tight-Binding Quantum Chemical Calculations
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xtb-iff #3

Open boyuezhong opened 1 year ago

boyuezhong commented 1 year ago

Can you offer the source code

cplett commented 1 year ago

Hi, Unfortunately, we can not offer the source code, but the docking algorithm aISS implemented in the xtb program package contains most of the functionalities and energy expressions of the xtbiff. For the xtb, the source code is provided.

ghutchis commented 11 months ago

@cplett - the problem is that crest QCG requires xtbiff .. so you can only run that on Linux, not Mac or Windows.

At the least is it possible to make other binaries available? Thanks.

cplett commented 11 months ago

Hi, If you want to run QCG on Windows or Mac, I would recommend the latest build of crest by compiling it from the current source code. There, xtbiff is not required anymore as it is replaced by the aISS implemented in xtb version 6.6.0 and above.