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>