[gmx-users] grompp g96angle types error

pithevenet at free.fr pithevenet at free.fr
Tue Jan 17 15:07:36 CET 2012

Dear all,

I launch those commands for few models :

pdb2gmx  -f 2it7-10_bestene1mc-SC.pdb  -o 2it7-10_bestene1mc-SC.gro  -p 2it7-10_bestene1mc-SC.top -ignh -missing

editconf -f 2it7-10_bestene1mc-SC.gro -o 2it7-10_bestene1mc-SC-box.gro -d 2.0 -c -bt cubic

grompp -c 2it7-10_bestene1mc-SC-box.gro -p 2it7-10_bestene1mc-SC.top -o 2it7-10_bestene1mc-SC-min.tpr -f 2it7-10_bestene1mc-SC-em.mdp

and at the grompp command I obtain : 

checking input for internal consistency...
calling /lib/cpp...
processing topology...
Generated 165 of the 1596 non-bonded parameter combinations
ERROR 0 [file "2it7-10_bestene1mc-SC.top", line 1242]:
  No default G96Angle types
Excluding 3 bonded neighbours for Protein 1
  System has non-zero total charge: 1.000000e+00

processing coordinates...
double-checking input for internal consistency...
renumbering atomtypes...
converting bonded parameters...
#   G96BONDS:   254
#  G96ANGLES:   367
#      PDIHS:   149
#      IDIHS:   108
#       LJ14:   436

I don't understand the meaning of: No default G96Angle types.

All my files are generated by the same way, with the same softwares, and the sames options. All the models are done by the same software so the .pdb file only the coordinates of the protein change for one model to another.

Can you help me?



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