HI all,
I am trying to use the parameters included in the supplementary info of “Shakhrokh et al., J Comput Chem. 2012 January 15; 33(2): 119–133.”.
I have two issues:
(1) The charges quoted in there don’t sum up to an integral number.
(2) I get complaints from tleap regarding atom types.
Here is part of the tleap message:
-------------------------
+Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
+---Tried to superimpose torsions for: *-NB-FE-*
+--- With Sp2 - Sp0
+--- Sp0 probably means a new atom type is involved
+--- which needs to be added via addAtomTypes
-------------------------
I attach the frcmod and mol2 files as copied from the sup info.
Regards,
Mohammad
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Received on Tue Jan 01 2019 - 20:30:02 PST
