[gmx-users] histidine charges in ffopls.rtp

[Ran Friedman]

Dear Marius,

Did you check the reference given for the FF? I assume the charges are
from there.

Ran.

Marius Retegan wrote:
> 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
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-- 
------------------------------------------------------
Ran Friedman
Postdoctoral Fellow
Computational Structural Biology Group (A. Caflisch)
Department of Biochemistry
University of Zurich
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
Tel. +41-44-6355593
Email: r.friedman at bioc.unizh.ch
Skype: ran.friedman
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