[gmx-users] cmap
MD
refmac5 at gmail.com
Mon Nov 27 00:06:37 CET 2017
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
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