<table cellspacing="0" cellpadding="0" border="0" ><tr><td valign="top" style="font: inherit;">Dear Gromacs Users,<br><br>I am using plain cutoff for my 12-mer protein.<br>The grompp reports ARG to have a big charge group. this was also highlighted in the following mail<br>http://www.mail-archive.com/gmx-users@gromacs.org/msg32098.html<br><br>I was just think if changing the charges on these atoms would help,<br>from<br>13 CT2 1 ARG CD 4 0.2 12.011 ; qtot 1.2<br>14 HA 1 ARG HD1 4 0.09 1.008 ; qtot 1.29<br>15 HA
1 ARG HD2 4 0.09 1.008 ; qtot 1.38<br>16 NC2 1 ARG NE 4 -0.7 14.007 ; qtot 0.68<br>17 HC 1 ARG HE 4 0.44 1.008 ; qtot 1.12<br>18 C 1 ARG CZ 4 0.64 12.011 ; qtot 1.76<br>19 NC2 1
ARG NH1 4 -0.8 14.007 ; qtot 0.96<br>20 HC 1 ARG HH11 4 0.46 1.008 ; qtot 1.42<br>21 HC 1 ARG HH12 4 0.46 1.008 ; qtot 1.88<br>22 NC2 1 ARG NH2 4 -0.8 14.007 ; qtot 1.08<br>23 HC 1 ARG HH21
4 0.46 1.008 ; qtot 1.54<br>24 HC 1 ARG HH22 4 0.46 1.008 ; qtot 2<br>
<br><br>to<br>
        
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                 --></style><br> CD 0.18<br> HD1 0.06<br> HD2 0.06<br> NE -0.7<br> HE 0.4<br> CZ 0.6<br> NH1 -0.8<br> HH11 0.5<br> HH12 0.5<br> NH2 -0.8<br> HH21 0.5<br> HH22 0.5<br><br>The above transformation of charges seems reasonable.<br><br>Would like to know if this is okay...<br><br><br>Best,<br>nahren<br><br><br></td></tr></table><br>