[gmx-users] OPLS paramter reference needed

Pawan pwnbabel at chem.iitb.ac.in
Sat Nov 6 20:39:46 CET 2004

hi all,

How can i generate the paramters given in the ffoplsaabon.itp files for
dihedralstypes ?
Please send me the reference from which i can get full details of OPLS
fourier parameters. i have read chapter-5 of gromacs manual, but still not
clear from where i can get these fourier coefficients values ?

Any help is highly appreciable.

Thanks in advance

[ dihedraltypes ]
;  i    j    k    l   func     coefficients
; OPLS Fourier dihedraltypes translated to Gromacs Ryckaert-Bellemans form
; according to the formula in the Gromacs manual.
    0.00000   0.00000 ; acyl halide
  Br     CT     CT     Br      3     -0.52300   0.52300   0.00000  
0.00000   0.00000   0.00000 ; dichloride

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