[gmx-users] tfe

shahrbanoo karbalaee shahrbanoo at gmail.com
Thu Aug 21 11:09:13 CEST 2008

Dear justin
 for have  tfe30% after I got tfedrg.top with pdb2gmx and force field
I do t this command :
editconf -f tfedrg.gro -bt dodecahedron -d 0.71 -o box.gro
genbox -cp box.gro -cs spc216.gro  ci tfedrg.gro - nmol 40  -p
topol.top -o solvated.gro
 I did that command with spc.gro(I rename spc216 to spc.gro) so.
I got this  error:creating statusfile for 1 node...
checking input for internal consistency...
calling /lib/cpp...
processing topology...
Generated 165 of the 1596 non-bonded parameter combinations
ERROR 0 [file "topol.top", line 57]:
  No default Proper Dih. types
Excluding 1 bonded neighbours for TFE 18
Excluding 2 bonded neighbours for SOL 5777
processing coordinates...
double-checking input for internal consistency...
renumbering atomtypes...
converting bonded parameters...
#   G96BONDS:   108
#  G96ANGLES:   144
#      PDIHS:   36
#       LJ14:   72
#     SETTLE:   5777

Program grompp, VERSION 3.3.2
Source code file: grompp.c, line: 1182

Fatal error:
There was 1 error in input file(s)


the top file is attached.
another question  please: if i use opls doI must have rtp file.  and
add tfe. information  to this file?
thank u for suggestion and help


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