Hi everyone. I'm doing some simulations involving the sugar trehalose, with
the 53a6 force field. There is an odd issue I am having with the rtp file for
trehalose. It seems to be charged. Here is the beginning of the rtp entry:
[ TRH ] [ atoms ] HO4 H 0.41000 0 O4 OA -0.64200 0
C4 CH1 0.23200 0 C3 CH1 0.23200 1 O3 OA -0.64200
1 HO3 H 0.41000 1 C2 CH1 0.23200 2 O2 OA
-0.64200 2 HO2 H 0.41000 2 C6 CH1 0.23200 3 O6
OA -0.64200 3 HO6 H 0.41000 3 C5 CH1 0.37800
4 O5 OA -0.45000 4 C1 CH1 0.24200 4 O1 OA
-0.34000 4 C1' CH1 0.24200 4 O5' OA -0.45000 4 C5'
CH1 0.37800 4 C4' CH1 0.27500 5 O4' OA -0.60000
5 HO4' H 0.47000 5 C3' CH1 0.23200 6 O3' OA
-0.64200 6 HO3' H 0.41000 6 C2' CH1 0.23200
7 O2' OA -0.64200 7 HO2' H 0.41000 7 C6' CH1
0.23200 8 O6' OA -0.64200 8 HO6' H 0.41000 8
Charge group 5 has a net charge of +0.145. Is this a typo? Should I just
change it to be the same as the other C-O-H charge groups?
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