possible bug in msi2lmp tool

Dear Axel,

as you are maintaining now the msi2lmp tool, I would like to bring to your attention a possible bug I found with LJ-parameters when using OPLS-AA option (-class 0): as you can see in the attachment, both pair coefficients in the converted lammps data file are completely off.

Best regards,


decane.car (256 KB)

decane.data (866 KB)

decane.mdf (258 KB)

oplsaa.frc (71.2 KB)