CONNECTIVITY/CONN_FILE_FORMAT USER
Chuong
nguyen.h... at gmail.com
Tue Apr 23 12:46:25 UTC 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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20130423/44c032ae/attachment.htm>
More information about the CP2K-user
mailing list