Hi All,<br>I am trying to run the tutorial "<a href="http://code.google.com/p/acpypi/wiki/TutorialAcpypi4Gromacs">http://code.google.com/p/acpypi/wiki/TutorialAcpypi4Gromacs</a>" for using ACPYPI generated topology with GROMACS.<br>
I am using amber99sb forcefield for one docked complex. It is running successfully upto genion and giving error while doing grompp for energy minimization<br>----------<br>-------------------------------------------------------<br>
Program grompp_d, VERSION 4.0.5<br>Source code file: toppush.c, line: 1641<br><br>Fatal error:<br>No such moleculetype Na<br>-------------------------------------------------------<br> I tried adding ions entries from amber99sb.rtp to ions.itp and ended up with same error.<br>
I tried instruction given at "<a href="http://www.mail-archive.com/gmx-users@gromacs.org/msg20965.html">http://www.mail-archive.com/gmx-users@gromacs.org/msg20965.html</a>" which also resulted in same error.<br>
<br>I was able to successfully perform EM as well as MD without adding ions i.e bypassing the genion step.<br><br>Please, suggest me the way to get rid of this error.<br><br>With thanks,<br>Vivek <br>