Open yfichou opened 5 years ago
@katrinr any idea? – I think that might have happened when --useNOelectron
was introduced.
Thanks for using RotamerConvolveMD. Did you run the tests (e.g. https://github.com/MDAnalysis/RotamerConvolveMD/blob/master/tests/mtssl_2015/test_mtssl_2015.sh) and did it go smoothly? Are you using MTSL and what is the name of the atom (O1 in the pdb or sth. else)?
The tests all use --useNOelectron. I don't think we have tests without it with the alternative option.
-- Oliver Beckstein email: orbeckst@gmail.com
Am Jun 1, 2019 um 11:34 schrieb Katrin Reichel notifications@github.com:
Thanks for using RotamerConvolveMD. Did you run the tests (e.g. https://github.com/MDAnalysis/RotamerConvolveMD/blob/master/tests/mtssl_2015/test_mtssl_2015.sh) and did it go smoothly? Are you using MTSL and what is the name of the atom (O1 in the pdb or sth. else)?
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Hello, I'm running rotamerConvolveMD 1.3.0 with Window.
I got the following error when trying to run convolve-mtss-rotamers.py. The script run fine if the --useNoelectron option is added though.
Yann