[gmx-users] Fatal error: Atom O01 in residue HEM 187 was not found in rtp entry HEME with 47 atoms while sorting atoms.

[Rana Rehan Khalid]

Hi
I have read the chapter 5 of manual but i am confuse how can i add residue
into heme atom of .rtp ff
this is the coordinate due to which error come

HETATM 1529  O01 HEM   187       3.996  19.101  70.594  0.00
0.00           O

kindly guide me how i can make changes in the rtp file and .atp so that
this error remove
here is the heme rtp part of my selected ff where i can add O01 and also
tell me these 4 column and these values and tell me which value i add for
O01 like (FE FE 0.40000     0 )
[ HEME ]
 [ atoms ]
   FE    FE     0.40000     0
   NA    NR    -0.10000     0
   NB    NR    -0.10000     0
   NC    NR    -0.10000     0
   ND    NR    -0.10000     0
  CHA     C    -0.10000     1
  HHA    HC     0.10000     1
  C1A     C     0.00000     2
  C2A     C     0.00000     2
  C3A     C     0.00000     2
  C4A     C     0.00000     2
  CMA   CH3     0.00000     3
  CAA   CH2     0.00000     4
  CBA   CH2     0.00000     4
  CGA     C     0.27000     5
  O1A    OM    -0.63500     5
  O2A    OM    -0.63500     5
  CHB     C    -0.10000     6
  HHB    HC     0.10000     6
  C1B     C     0.00000     7
  C2B     C     0.00000     7
  C3B     C     0.00000     7
  C4B     C     0.00000     7
  CMB   CH3     0.00000     8
  CAB   CR1     0.00000     9
  CBB   CH2     0.00000     9
  CHC     C    -0.10000    10
  HHC    HC     0.10000    10
  C1C     C     0.00000    11
  C2C     C     0.00000    11
  C3C     C     0.00000    11
  C4C     C     0.00000    11
  CMC   CH3     0.00000    12
  CAC   CR1     0.00000    13
  CBC   CH2     0.00000    13
  CHD     C    -0.10000    14
  HHD    HC     0.10000    14
  C1D     C     0.00000    15
  C2D     C     0.00000    15
  C3D     C     0.00000    15
  C4D     C     0.00000    15
  CMD   CH3     0.00000    16
  CAD   CH2     0.00000    17
  CBD   CH2     0.00000    17
  CGD     C     0.27000    18
  O1D    OM    -0.63500    18
  O2D    OM    -0.63500    18

thanks