Hi everyone
I am trying to load pdb file that consist of heme---O2 through xleap i use
these commands
source leaprc.protein.ff14SB
source leaprc.gaff
loadamberparams argn.frcmod
loadamberprep argn.in
loadpdb oxyhem.pdb
xleap close
and these error show on terminal window after closing xleap
+--- Sp0 probably means a new atom type is involved
+--- which needs to be added via addAtomTypes
+Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
+---Tried to superimpose torsions for: *-NC-FE-*
+--- With Sp2 - Sp0
+--- Sp0 probably means a new atom type is involved
+--- which needs to be added via addAtomTypes
+Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
+---Tried to superimpose torsions for: *-FE-ND-*
+--- With Sp0 - Sp0
+--- Sp0 probably means a new atom type is involved
+--- which needs to be added via addAtomTypes
!FATAL ERROR----------------------------------------
!FATAL: In file [chirality.c], line 142
!FATAL: Message: Atom named O1 from HEM did not match !
!
!ABORTING.
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Received on Sun Jul 02 2017 - 21:00:02 PDT
