Dear Justin,<br>                 I was reading one of your literature on building GROMOS-compatible small molecule topologies. I was trying to reproduce the AM1BCC partial charges for the p-cresol using Antechamber from amber tools version 1.5.<br>
<br>I will enlist what I have got and with literature values and gromos96 values. I am getting somewhat close to that but I dont know whether it is right or wrong?<br><br>CH3     AM1BCC      Literature AM1BCC    GROMOS 96<br>
C           0.0764                -0.0487                  <br>H1         0.0004                 0.0399<br>H2         0.0044                 0.0437<br>H3         0.0044                 0.0437<br>sum       0.0856                 0.0786                  0.0000<br>
<br>CH Aromatic<br>C          -0.1383                -0.1381                 -0.1000<br>H           0.1368                 0.1371                  0.1000<br><br>C-CH3<br>C           -0.1196                -0.1123                 0.0000<br>
<br>COH<br>C           0.1642                  0.1187                 0.1500<br>O          -0.7452                 -0.4987                -0.5480<br>H           0.6190                  0.4179                 0.3980<br><br>
Thank you.<br><br>Ravi Kumar V<br>IPC Dept.,<br>IISC, INDIA.<br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br><br>