CONNECTIVITY/CONN_FILE_FORMAT USER

Chuong nguyen.h... at gmail.com
Tue Apr 23 14:46:25 CEST 2013


Hi,

I would like to know if it is possible to define dihedrals  with the 
CONN_FILE_FORMAT  USER?
I know that we can define simple angle like this:

  &TOPOLOGY
   CONNECTIVITY user
  &END TOPOLOGY

  &FORCEFIELD
   &BEND
    ATOMS H O H
    K 0.0
    THETA0 [deg] 109.47122063449069365
   &END BEND
   &BOND
    ATOMS O H
    K 0.0
    R0 [angstrom] 1.0
   &END BOND
  &END FORCEFIELD

  &COORD
   O      13.601694       9.014787       9.387994  H2O  1
   H      13.473009       9.778299       8.755152  H2O  1
   H      13.427775       9.323874      10.322990  H2O  1
  &END COORD

I would like to define the dihedrals inside a benzene ring inside a 
Benzenedithiol molecule.
&COORD
C       5.763765    4.889069   12.099132  BDT 1
C       4.646257    5.740124   12.153293  BDT 1
C       4.246237    5.972749   13.474370  BDT 1
C       4.868218    5.403969   14.628526  BDT 1
C       6.018620    4.578592   14.561127  BDT 1
C       6.437429    4.361582   13.264788  BDT 1
S       4.168028    5.995112   16.168425  BDT 1
S       6.622173    4.442120   10.574530  BDT 1
H       3.385134    6.702338   13.613833  BDT 1
H       7.364031    3.759531   13.090700  BDT 1
H       6.455559    4.170522   15.522292  BDT 1
H       4.148799    6.193148   11.265430  BDT 1
&END COORD

How should I define the COORD and FORCEFIELD to define the dihedrals?

Yours,

Chuong
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