With the present charges results from Michael Shirts et al.
J. Chem. Phys. 119 (2003) 5740 can be reproduced.
Fixes #2013
Change-Id: Ifb037961499633210d26ff32ec6bf3bebc505461
H opls_241 0.300 1
CA opls_224B 0.140 1
HA opls_140 0.060 1
- CB opls_505 -0.297 2
+ CB opls_505 -0.005 2
HB1 opls_140 0.060 2
HB2 opls_140 0.060 2
- CG opls_508 -0.261 3
- ND1 opls_503 -0.291 4
- HD1 opls_504 0.326 4
- CD2 opls_507 0.504 5
- HD2 opls_146 0.183 5
- CE1 opls_506 0.182 6
- HE1 opls_146 0.098 6
- NE2 opls_511 -0.564 7
+ CG opls_508 0.015 3
+ ND1 opls_503 -0.570 4
+ HD1 opls_504 0.420 4
+ CD2 opls_507 -0.015 5
+ HD2 opls_146 0.115 5
+ CE1 opls_506 0.295 6
+ HE1 opls_146 0.115 6
+ NE2 opls_511 -0.490 7
C opls_235 0.500 8
O opls_236 -0.500 8
[ bonds ]
H opls_241 0.300 1
CA opls_224B 0.140 1
HA opls_140 0.060 1
- CB opls_505 -0.297 2
+ CB opls_505 -0.005 2
HB1 opls_140 0.060 2
HB2 opls_140 0.060 2
- CG opls_507 0.504 3
- ND1 opls_511 -0.564 3
- CD2 opls_508 -0.261 4
- HD2 opls_146 0.183 4
+ CG opls_507 -0.015 3
+ ND1 opls_511 -0.490 3
+ CD2 opls_508 0.015 4
+ HD2 opls_146 0.115 4
CE1 opls_506 0.182 5
- HE1 opls_146 0.098 5
- NE2 opls_503 -0.291 6
- HE2 opls_504 0.326 6
+ HE1 opls_146 0.115 5
+ NE2 opls_503 -0.570 6
+ HE2 opls_504 0.420 6
C opls_235 0.500 7
O opls_236 -0.500 7
[ bonds ]