[gmx-users] Molecule in topology has atom numbers below and above natoms
kronenberger7 at gmail.com
Tue Jul 31 22:50:20 CEST 2012
I'm running a production simulation of a kinase (after minimization
and equilibration) and after concluded 20ns I got the following
problem when I tryied to run g_rmsf
Molecule in topology has atom numbers below and above natoms (4005).
You are probably trying to use a trajectory which does not match the
first 4005 atoms of the run input file.
You can make a matching run input file with tpbconv.
For more information and tips for troubleshooting, please check the GROMACS
website at http://www.gromacs.org/Documentation/Errors"
I insert ions in the PDB and ATP. My ion's topology were included as:
"#include "WT_Other_chain_A2.itp", #include "WT_Other_chain_B2.itp"".
I don't know if they're causing the trouble.
tks for help
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