Comments (4)
jaimergp
commented on June 2, 2024
Hello! Glad to see someone is actually using ommprotocol outside my lab. Thanks a lot for the effort!
I am typing from mobile, so please excuse any mistakes or inconsistencies.
I am rewriting some code right now so some parts might not work at master. Checkout to a previous tag and see if that works. I am confident that constraints do work though, so you can also use that for the time being (just replace restrained_atoms with constrained_atoms).
I am attending to a conference this week so my access to the computer will be limited. I will fix this as soon as possible.
Cheers,
Jaime.
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jaimergp
commented on June 2, 2024
Hi again!
Commit ea01e48 should address this issue. Please confirm if it works or not!
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HWaymentSteele
commented on June 2, 2024
Thank you, it works!
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jaimergp
commented on June 2, 2024
Wonderful. I'll close this then. Feel free to submit any other problems you may find. Thanks for the report!
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Related Issues (16)
- Periodic boundary conditions applied even if not requested HOT 1
- Automatic restart of simulation HOT 3
- Provide complete examples and tutorials HOT 3
- AttributeError while trying to run a simulation of a metalloprotein HOT 1
- Random Velocities HOT 8
- CUDA error (700) HOT 3
- Box not detected in pdb file (Charmm) HOT 2
- ValueError: Illegal value for nonbonded method HOT 4
- Handling some Ctrl+C interruptions results in SystemError
- Python incompatibilities found HOT 1
- Choosing a platform is not possible HOT 1
- Flush HOT 2
- unsupported operand type(s) for /: 'datetime.timedelta' and 'int' HOT 7
- Use Jinja to handle simple Python expressions in YAML input files HOT 2
- Windows support HOT 11
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