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It is found that alternative coordinates makes an error of rms command in CppTraj, and thus, the protein positions will not be aligned. It means failure of PMAP also.
I do think the alternative coordinates should NOT accept because the input of MD simulation should be unique and well-prepared. So, raising ValueError is suitable rather than accpting it.
The text was updated successfully, but these errors were encountered:
keisuke-yanagisawa
changed the title
raise ValueError is input protein has alternative coordinates
raise ValueError if input protein has alternative coordinates
Mar 12, 2023
It is found that alternative coordinates makes an error of
rms
command in CppTraj, and thus, the protein positions will not be aligned. It means failure of PMAP also.I do think the alternative coordinates should NOT accept because the input of MD simulation should be unique and well-prepared. So, raising
ValueError
is suitable rather than accpting it.The text was updated successfully, but these errors were encountered: