[gmx-users] histidine charges in ffopls.rtp

[Marius Retegan]

Hello
I would like to know what charges are in the ffopls.rtp in the case of HISA.
In the data below, on the 3rd column are the charges from Gromacs and
on the 4th column are the charges for the same residue from a personal
communication of opls parameters from prof. Jorgensen.
============================
[ HISA ]   ; HISD in OPLS terminology
 [ atoms ]
     N    opls_238   -0.500    -0.5000
     H    opls_241    0.300     0.3000
    CA    opls_224B   0.140     0.1400
    HA    opls_140    0.060     0.0600
    CB    opls_505   -0.297    -0.0050
   HB1    opls_140    0.060     0.0600
   HB2    opls_140    0.060     0.0600
    CG    opls_508   -0.261     0.0150
   ND1    opls_503   -0.291    -0.5700
   HD1    opls_504    0.326     0.4200
   CD2    opls_507    0.504    -0.0150
   HD2    opls_146    0.183     0.1150
   CE1    opls_506    0.182     0.2950
   HE1    opls_146    0.098     0.1150
   NE2    opls_511   -0.564    -0.4900
     C    opls_235    0.500     0.5000
     O    opls_236   -0.500    -0.5000
============================
Thank you
Marius Retegan