[gmx-users] proper dihedral function!!! again!!!

nanyu101 nanyu101 at sina.com
Thu Apr 17 08:25:01 CEST 2003

Dear Dr.Dallas Warren,
  Thanks for your prompt reply.I have catched what you had said.I know that there are in section 4.2 of the manual (4.2.6 and 4.2.7)

 And the function 4.52 is the most simplest function for dihedral angles.I think it's not the Gromos 43a2's dihedral angles function,it's Gromacs'. Now, I hope to know the difference of dihedral function between Gromacs and Gromos.

  Second, if I want to use dihedral angle type 3,there are more than one force constant in dihedral function.  In ffG43a2bond.itp, there is only one force constant.Where can I put or find the other force constant?

Thanks for your comments.

Best wishes,
Xianhui Wu


More information about the gromacs.org_gmx-users mailing list