camattelaer

ONIOM segfault - invalid memory reference

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**Describe the bug** A clear and concise description of what the bug is. Getting segfault when trying to perform ONIOM calculation: **To Reproduce** Steps to reproduce the behaviour: 1. happens...

[Bug-gmx_MMPBSA_ana]: pandas._config.config.OptionError: "No such keys(s): 'mode.use_inf_as_null'"

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### Bug summary when trying to plot the timeseries of dH or -TdS the program quits unexpectedly with pandas error `pandas._config.config.OptionError: "No such keys(s): 'mode.use_inf_as_null'" ` ### Terminal output ```bash...

[ENH]: qm atom mask selection

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### In which tool? gmx_MMPBSA ### New Feature Currently qmmask selection is based on full residues, either directly via residue number or within specific distance of the ligand. Additional option...

multistatesampler issue during yank lysozyme example

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Hi I'm trying to run the T4 lysozyme example with p-xylene in yank. However, during the replica exchange simulation it is throwing an error which i am finding difficult to...

Hi I just noticed that the log files are being recognized as binary in the file system due to `^@` being printed on the second line, eg:  This makes...

Hello I've noticed that there is a limit to the amount of jobs that can be passed to the `-D` flag to control flow. I suspect this is based on...