[gmx-users] question of improper dihedral of opls aa
Tom
dnaafm at gmail.com
Mon Dec 17 23:51:46 CET 2012
Dear Gromacs Users,
I created a new residue on aminoacids.rtp file
and assigned improper dihedral after [ bonds ], for example
[ impropers ]
C2 H C3 S1
Then I want to add the parameters of this dihedral angle potential
onto ffbonded.itp
I know how to assign dihedral. Dihedral can be assigned with
these 4 atom types with the format as the follow
Br C CB CT 3 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 ; acyl halide
*But the format of improper dihedral potential is not clear to me.*
*Can anyone help with the format? How to type these parameters
on ffbonded.itp ?*
I am using oplsaa.ff
Thanks a lot for the help!
Tom
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