[gmx-users] stop mailing me

[Henry O Ify]

stop mailing me
Marius Retegan <marius.s.retegan at gmail.com> 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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