I am attempting to run a test particle insertion calculation of Argon in SPC/E water using GROMACS 4.0.3. Here is what I have done so far:<br><ol><li>Generated a .trr file with a simulation of 512 SPC/E water molecules</li>
<li>Added an Argon atom to the SPC/E .gro and .top files</li><li>Used grompp to generate the .tpr file from the edited .gro and .top files in 2. above.</li><li>Ran mdrun with the .tpr file from 3. and the options "-tpi" and passing the .trr file with "-rerun".</li>
</ol>If I am understanding the manual correctly, this is all that needs to be done. However, on the last step I keep getting the error:<br><ul><li>Number of atoms in trajectory (1536) does not match the run input file (1537)</li>
</ul>I believe I am either making a simple error in the steps above or I'm misunderstanding the manual. The specific commands and relevant files are all contained here: <a href="http://wel-dhcp-145-159.cm.utexas.edu:8080/gmx-tpi">http://wel-dhcp-145-159.cm.utexas.edu:8080/gmx-tpi</a>.<br>
<br>If anyone could point out my error, I would greatly appreciate it.<br><br>Thank you,<br><br>Jack<br>