Dear colleagues,
I was trying to run the membrane simulation tutorial from the AMBERMD.ORG website when I hit a problem. After generating the membrane pdb file as instructed I ran charmmlipid2amber.py but I got the following error message:
Error: Number of atoms in residue does not match number of atoms in residue in replacement data file
This error message was shown when I used the PDB with lipids only (DOPC) as well as when running a membrane protein + lipids. I read that there was a fix in ambertools but my installation is current:
AmberTools version 14.12Amber version 14.06
Since I have an AMBER 12 installation I used charmmlipid2amber.x and that one seemed to work just fine.
Any ideas if there is a bug in charmmlipid2amber.py? Or maybe I screwed the pertinent update to ambertools.
Best regards.
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Received on Tue Sep 23 2014 - 13:30:03 PDT
