I have now also tried defining separate energygrps in the input file thinking this was possibly a energy/charge group related issue, but I am still having no success. I still receive the same error.
Any constructive responses would be helpful at this point. On Thu, Aug 6, 2009 at 12:04 PM, aeBie8zo aeBie8zo <aebie...@gmail.com>wrote: > 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: > > 1. Generated a .trr file with a simulation of 512 SPC/E water molecules > 2. Added an Argon atom to the SPC/E .gro and .top files > 3. Used grompp to generate the .tpr file from the edited .gro and .top > files in 2. above. > 4. Ran mdrun with the .tpr file from 3. and the options "-tpi" and > passing the .trr file with "-rerun". > > 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: > > - Number of atoms in trajectory (1536) does not match the run input > file (1537) > > 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: http://wel-dhcp-145-159.cm.utexas.edu:8080/gmx-tpi. > > If anyone could point out my error, I would greatly appreciate it. > > Thank you, > > Jack >
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