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Goodman-lab / DP5

Python workflow for DP5 and DP4 analysis of organic molecules
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Tinker #33

Closed zjp closed 4 years ago

zjp commented 4 years ago

I'm trying to generalize this line in PyDP4.py:

94: TinkerPath = '/home/ah809/Downloads/tinker/' # Define the root folder for Tinker software

But I'm having trouble finding Tinker, or maybe a correct copy of it. The version that my package manager installs includes just the params folder; I see no /bin/scan

Where did you get your copy of Tinker?

KristapsE commented 4 years ago

Hi Zach! I always download TINKER from it's website: https://dasher.wustl.edu/tinker/ Force Field Parameter Sets and Tinker Executables for Linux are the required packages and should get TINKER running.

By the way, the latest DP4-AI version contains a settings.cfg file, that hopefully makes the setting editing easier, as does not require editing the source code. It also overrides any defaults in PyDP4.py, so if you prefer editing PyDP4.py, you would need to delete the corresponding lines from settings.cfg

zjp commented 4 years ago

Thanks!