[gmx-users] improper_Z_N_X_Y & improper_O_C_X_Y
lindahl at stanford.edu
Wed Jun 26 19:54:03 CEST 2002
Nguyen Hoang Phuong wrote:
> Dear All,
> What is the meaning of the "improper_Z_N_X_Y" and "improper_O_C_X_Y" in
> the file ffoplsaa.rtp? Should I change them when I build the new
> molecules? Gromacs creates the dihedral angles automatically?
> Thanks for any explaination!
Yes, dihedrals are created automatically, but not improper dihedrals.
The improper dihedrals for OPLS are defined in ffoplsaabon.itp, but
since it is an all-atom force field you only have to use it for planar
groups (e.g. uncharged -NH2) and not chiral atoms like aminoacid
If you need to add an improper dihedral you should look up the four-atom
definition in the manual, and then determine which one in
ffoplsaabon.itp fits best. (X,Y,Z denote any atom).
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