Comments (1)
Fixed in commit 3a43a01.
However, we now expect the bash script to accept the parametr for NAC accuracy. This is not the case for current GAMESS interface from Lukáš.
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Related Issues (20)
- Custom types for holding simulation state
- Run ABIN through Valgrind
- Investigate restart with NHC thermostat
- Migrate from Codecov BASH uploader
- Convert system calls to `execute_command_line`
- Other schemes for FSSH hopping probability
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- Guard against division by zero `try_hop_rescale_nacme`
- interface to `xtb`
- Do not run GHA for PRs with no code change HOT 1
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- Implement TeraChem TCPB interface
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