MMFF94 parameter

[steto123]

Hello,

I am currently trying to test MobCal for the CCS calculation of Ru2+ complexes. When generating the mfj file, the problem is that some columns for the ruthenium ion remain empty. The mass is still quite easy to add, but there are no MMFF94 parameters for ruthenium. Is there a work around for this? In any case, the MobCal calculation does not start due to an end of file during read error.

Here is what I consider to be an important excerpt from the mfj file:

2.717100 2.188700 2.337200 12.000 -0.705109 1.050 2.490 3.890 1.282
4.112600 0.234900 2.685300 14.003 -0.738893 1.15 2.820 3.890 1.282
3.131800 -0.375000 1.058400 101.07 -0.341070
4.423100 -2.296800 1.047600 14.003 0.052089 0.85 2.820 3.890 1.282
5.723300 -2.548000 0.721000 12.000 0.134581 1.350 2.490 3.890 1.282

Row 3 contains the coordinates of the Ru2+ ion. I have already entered the atomic mass.

Any helpful comments would be greatly appreciated.