[gmx-users] No default U-B types

[Shima Arasteh]

Hi all,

There is an unnatural sidechain in my input file, so I added new lines as new-defined(DPP) residue to the .rtp and .hdb files.
Also there were some missed bonds, angles, and dihedrals in generated .top file, which manually added in.
When I go through the grompp to do EM, I find a fatal error about the new defined residue:

No default U-B types

As I checked this kind of angle, it exists in other residues such as lysine as well. This angle is (defined by atom types): 
CT1 CT2 NH3 


I checked the atom names, It seems ok.

Part of the top file is as follow:

 residue   1 DPP rtp DPP  q +2.0
     1        NH3      1    DPP      N      1       -0.3     14.007   ; qtot -0.3
     2         HC      1    DPP     H1      2       0.33      1.008   ; qtot 0.03
     3         HC      1    DPP     H2      3       0.33      1.008   ; qtot 0.36
     4         HC      1    DPP     H3      4       0.33      1.008   ; qtot 0.69
     5        CT1      1    DPP     CA      5       0.21     12.011   ; qtot 0.9
     6         HB      1    DPP     HA      6        0.1      1.008   ; qtot 1
     7        CT2      1    DPP     CB      7       0.21     12.011   ; qtot 1.21
     8         HA      1    DPP    HB1      8       0.05      1.008   ; qtot 1.26
     9         HA      1    DPP    HB2      9       0.05      1.008   ; qtot 1.31
    10        NH3      1    DPP     NG     10       -0.3     14.007   ; qtot 1.01
    11         HC      1    DPP    HG1     11       0.33      1.008   ; qtot 1.34
    12         HC      1    DPP    HG2     12       0.33      1.008   ; qtot 1.67
    13         HC      1    DPP    HG3     13       0.33      1.008   ; qtot 2
    14          C      1    DPP      C     14       0.51     12.011   ; qtot 2.51
    15          O      1    DPP      O     15      -0.51     15.999   ; qtot 2

Fatal error:
ERROR 1 [file topol.top, line 853]:
  No default U-B types

line 853:     5     7    10     5 



Would you please let me your suggestions about the reason of this error? How can I pass it? Would you please help me?

Thanks in advance for your suggestions.

Sincerely,
Shima