Hi all
I try QMMM for new ligand which contain manganese atoms. I read QMMM_Appendix and create for new ligand frg file. My amber.par file:
Electrostatic 1-4 scaling factor 0.833333
Relative dielectric constant 1.000000
Parameters epsilon R*
#
Atoms
MN 54.93804 0.00000E+00 0.00000E+00 1 1111111111
Q 25 0.00000E+00 0.00000E+00
End
I took Fe parameters for manganese atoms. But when I start qmmm, I have problem with energy. Maybe I must fix by hand or chek some files by hand (sgm top sec nam)? I cant use other programm for topology, because I got output error with oxonium.
Thank you
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