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<DIV><FONT face=Arial size=2>In skimming through the OPLS charges, I noticed
that some amino acids do not have a "charge = 0" <BR>in each charge group. Some
backbone atoms charges are also grouped differently. <BR>The effect of these is
probably minor, since the total charge is correct. Are these just
typos?<BR><BR><BR>Thanks,<BR>Germana Paterlini<BR><BR><FONT size=2>
<P>Two examples below</P>
<P>[ ARG ]</P>
<P>[ atoms ]</P>
<P>N opls_238 -0.500 1 </P>
<P>H opls_241 0.300 1</P>
<P>CA opls_224B 0.140 1 </P>
<P>HA opls_140 0.060 1 </P>
<P>CB opls_136 -0.120 2 </P>
<P>HB1 opls_140 0.060 2 </P>
<P>HB2 opls_140 0.060 2 </P>
<P>CG opls_308 -0.050 3 </P>
<P>HG1 opls_140 0.060 3 </P>
<P>HG2 opls_140 0.060 3 </P>
<P>CD opls_307 0.190 4 </P>
<P>HD1 opls_140 0.060 4 </P>
<P>HD2 opls_140 0.060 4 </P>
<P>NE opls_303 -0.700 4 </P>
<P>HE opls_304 0.440 4 </P>
<P>CZ opls_302 0.640 4 </P>
<P>NH1 opls_300 -0.800 4 </P>
<P>HH11 opls_301 0.460 4 </P>
<P>HH12 opls_301 0.460 4</P>
<P>NH2 opls_300 -0.800 4</P>
<P>HH21 opls_301 0.460 4</P>
<P>HH22 opls_301 0.460 4</P>
<P>C opls_235 0.500 5</P>
<P>[ ASN ]</P>
<P>[ atoms ]</P>
<P>N opls_238 -0.500 0</P>
<P>H opls_241 0.300 0</P>
<P>CA opls_224B 0.140 1</P>
<P>HA opls_140 0.060 1</P>
<P>CB opls_136 -0.120 2</P>
<P>HB1 opls_140 0.060 2</P>
<P>HB2 opls_140 0.060 2</P>
<P>CG opls_235 0.500 3</P>
<P>OD1 opls_236 -0.500 3</P>
<P>ND2 opls_237 -0.760 4</P>
<P>HD21 opls_240 0.380 4</P>
<P>HD22 opls_240 0.380 4</P>
<P>C opls_235 0.500 5</P>
<P>O opls_236 -0.500 5</P>
<P> </P>
<P> </P>
<P> </P></FONT></FONT></DIV></BODY></HTML>