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Make certain that cpptraj correctly identifies Drude particles.
The text was updated successfully, but these errors were encountered:
Drude particles should be recognized as a separate element.
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molinfo short has weird info for the test PSF:
molinfo
#Mol Natom Nres Res0 Res1 Name C 1 372 2 1 2 SER PROA 2 3 4 THR PROA 5 5 9 GLU PROA 2 10 11 THR PROA 1 12 12 LYS PROA 2 1 1 2 2 TRP PROA 3 1 1 4 4 TRP PROA 4 1 1 9 9 TRP PROA 5 1 1 11 11 TRP PROA 6 2 1 13 13 POT IONS 7 2 1 14 14 POT IONS 8 2 1 15 15 POT IONS 9 2 1 16 16 POT IONS 10 2 1 17 17 POT IONS
> molinfo short * [molinfo short *] #Mol Count Natom Nres SER 1 372 12 TRP 4 1 1 POT 5 2 1 CLA 7 2 1 SWM4 2041 5 1
Should be addressed by #1099, #1100
drroe
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Make certain that cpptraj correctly identifies Drude particles.
The text was updated successfully, but these errors were encountered: