[gmx-users] OPLS group charges

[Germana Paterlini]

In skimming through the OPLS charges, I noticed that some amino acids do not have a "charge = 0" 
in each charge group. Some backbone atoms charges are also grouped differently. 
The effect of these is probably minor, since the total charge is correct. Are these just typos?


Thanks,
Germana Paterlini


Two examples below

[ ARG ]

[ atoms ]

N opls_238 -0.500 1 

H opls_241 0.300 1

CA opls_224B 0.140 1 

HA opls_140 0.060 1 

CB opls_136 -0.120 2 

HB1 opls_140 0.060 2 

HB2 opls_140 0.060 2 

CG opls_308 -0.050 3 

HG1 opls_140 0.060 3 

HG2 opls_140 0.060 3 

CD opls_307 0.190 4 

HD1 opls_140 0.060 4 

HD2 opls_140 0.060 4 

NE opls_303 -0.700 4 

HE opls_304 0.440 4 

CZ opls_302 0.640 4 

NH1 opls_300 -0.800 4 

HH11 opls_301 0.460 4 

HH12 opls_301 0.460 4

NH2 opls_300 -0.800 4

HH21 opls_301 0.460 4

HH22 opls_301 0.460 4

C opls_235 0.500 5

[ ASN ]

[ atoms ]

N opls_238 -0.500 0

H opls_241 0.300 0

CA opls_224B 0.140 1

HA opls_140 0.060 1

CB opls_136 -0.120 2

HB1 opls_140 0.060 2

HB2 opls_140 0.060 2

CG opls_235 0.500 3

OD1 opls_236 -0.500 3

ND2 opls_237 -0.760 4

HD21 opls_240 0.380 4

HD22 opls_240 0.380 4

C opls_235 0.500 5

O opls_236 -0.500 5






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