[gmx-users] cmap

[MD]

Hi,

I had to repost this cause of the size of the previous thread.

I had another error after grompp, "ERROR 1 [file topol_Protein_chain_E.itp,
line 52165]:
  Unknown cmap torsion between atoms 3022 3024 3026 3046 3049"

The 3022 3024 3026 3046 3049 in the itp files referred to the backbone
(C-N-CA-C-N) of three connected residues R-W-T..

I found out it is the W that causing issue. I am not sure why it has one
CC, two OT1 instead of one  C and O like the rest of the Trp residues in
the protein. This is the only Trp that has these parameters.
 Any suggestions?

residue 196 TRP rtp TRP  q -1.0
  3024        NH1    196    TRP      N   3024      -0.47     14.007   ;
qtot 8.53
  3025          H    196    TRP     HN   3025       0.31      1.008   ;
qtot 8.84
  3026        CT1    196    TRP     CA   3026       0.07     12.011   ;
qtot 8.91
  3027        HB1    196    TRP     HA   3027       0.09      1.008   ;
qtot 9
  3028        CT2    196    TRP     CB   3028      -0.18     12.011   ;
qtot 8.82
  3029        HA2    196    TRP    HB1   3029       0.09      1.008   ;
qtot 8.91
  3030        HA2    196    TRP    HB2   3030       0.09      1.008   ;
qtot 9
  3031         CY    196    TRP     CG   3031      -0.03     12.011   ;
qtot 8.97
  3032         CA    196    TRP    CD1   3032      -0.15     12.011   ;
qtot 8.82
  3033         HP    196    TRP    HD1   3033       0.22      1.008   ;
qtot 9.04
  3034         NY    196    TRP    NE1   3034      -0.51     14.007   ;
qtot 8.53
  3035          H    196    TRP    HE1   3035       0.37      1.008   ;
qtot 8.9
  3036        CPT    196    TRP    CE2   3036       0.24     12.011   ;
qtot 9.14
  3037        CPT    196    TRP    CD2   3037       0.11     12.011   ;
qtot 9.25
  3038        CAI    196    TRP    CE3   3038      -0.25     12.011   ;
qtot 9
  3039         HP    196    TRP    HE3   3039       0.17      1.008   ;
qtot 9.17
  3040         CA    196    TRP    CZ3   3040       -0.2     12.011   ;
qtot 8.97
  3041         HP    196    TRP    HZ3   3041       0.14      1.008   ;
qtot 9.11
  3042        CAI    196    TRP    CZ2   3042      -0.27     12.011   ;
qtot 8.84
  3043         HP    196    TRP    HZ2   3043       0.16      1.008   ;
qtot 9
  3044         CA    196    TRP    CH2   3044      -0.14     12.011   ;
qtot 8.86
  3045         HP    196    TRP    HH2   3045       0.14      1.008   ;
qtot 9
  3046         CC    196    TRP      C   3046       0.34     12.011   ;
qtot 9.34
  3047         OC    196    TRP    OT1   3047      -0.67    15.9994   ;
qtot 8.67
  3048         OC    196    TRP    OT2   3048      -0.67    15.9994   ;
qtot 8