[gmx-users] grompp not enough parameters

[ABEL Stephane 175950]

Hi Marlon, 

If you change the comma into a point in the force constant values it should work  

Good luck

--------------------

Hello,

I'm trying to use the amber03 ff to simulate a protein with iron clusters.
I got the right parameters from a paper but then grompp tells me:
"ERROR 1 [file clusters_ffbonded.itp, line 53]:
  Not enough parameters


ERROR 2 [file clusters_ffbonded.itp, line 54]:
  Not enough parameters


ERROR 3 [file clusters_ffbonded.itp, line 55]:
  Not enough parameters


ERROR 4 [file clusters_ffbonded.itp, line 56]:
  Not enough parameters


ERROR 5 [file clusters_ffbonded.itp, line 57]:
  Not enough parameters"

The thing is, line 53 to 57 from this file is the dihedrals for one of the
clusters:
"SEHS    FEHS    SH      CT   9   0.0     8,5772      3
FEHS    SEHS    FEHS    SH   9   180.0   16,15024    5
SEHS    FEHS    NA      CR   9   180.0   5,69024     3
SEHS    FEHS    NA      CC   9   0.0     5,69024     3
FEHS    SEHS    FEHS    NA   9   180.0   4,26768     5"

I don't understand where there are missing parameters. Indeed, a classical
line from the dihedrals of ffbonded.itp has the same number of parameters,
for example:
" C   N   CT  C     9     180.0      1.44390     2  ; Amber03"

Did any of you run into this before ?

Best regards,

Marlon Sidore


PhD Student
Laboratoire d'Ing?nierie des Syst?mes Macromol?culaire (LISM)
CNRS - UMR7255
31, Chemin Joseph Aiguier
13402 cedex 20 Marseille
France