[gmx-users] Ryckaert Bellemanm-dihedral in OPLS-AA

[sumanth kumar]

Dear all,

I had added RB dihedrals in ffoplsaabon.itp in the following way...

 P         O2     O2      O2       3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO
 CT       OS     CT     CT_2    3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO
 CT_2   CT      N       C         3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO
 N        CT_2   HC     HC      3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO
 CT      OS      P       O2       3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO
 P        OS      CT     CT_2    3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO
 N        CT_2   CT     OS       3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO
 CT      CT_2   C       O         3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO
 CT      CT_2   N        HC      3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO
 HC      CT_2   CT     OS      3      0.00000   0.00000   0.00000
0.00000   0.00000   0.00000 ; TPO

I dunno how to fill the co-efficient values. so i left it as zero. Will
there be any problem if i leave those values as such?? or i shud change
those values basing on any criteria???

Please reply urgently.

Thanks in advance
sumanth
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