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grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package
https://xtb-docs.readthedocs.io/
GNU Lesser General Public License v3.0
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Dock module not working in xtb v6.7.1 #1079

Closed icamps closed 2 months ago

icamps commented 3 months ago

Describe the bug Running a simple dock calculation with two small molecules (CO2 and NO2) with 6.7.1 (edcfbbe) and 6.7.1 (ec4f388) (bleed).

To Reproduce Steps to reproduce the behaviour:

  1. opt_CO2.sdf and opt_NO2.sdf: opt_CO2.sdf.txt opt_NO2.sdf.txt

  2. start xtb with: dock opt_CO2.sdf opt_NO2.sdf --opt normal --etemp 298 --verbose

  3. run xtb with your options and the --verbose flag

  4. output showing the error: log-6.7.1.txt log-bleed.txt

Please provide all input and output file such that we confirm your report.

Expected behaviour The docking calculation run ok.

Additional context Add any other context about the problem here.

cplett commented 3 months ago

Hi, Thank you very much for reporting the bug. It appears to be a similar issue to #1078. With the latest pull request #1089, the docking should work properly again. In the meantime, I suggest using xtb version 6.7.0 or a compiled binary containing the latest pull request to use the docking.

marcelmbn commented 2 months ago

Should be resolved by https://github.com/grimme-lab/xtb/pull/1089.