Hi All,
I am presently doing Energy calculations of individual amino acid
residues by editing the .mdp file near the energygrps option by inserting
each aminoacid group. I am using 42 aminoacid Amyloid peptide and the
simulation is for 10ps to extract the average energies of each aminoacid.
Most of the simulations are running fine except for few aminoaids in each
protein are returning an errorBack Off! I just backed up traj.xtc to
./#traj.xtc.74#
Warning: 1-4 interaction between 160 and 164 at distance 1.573 which is
larger than the 1-4 table size 1.000 nm
These are ignored for the rest of the simulation
This usually means your system is exploding,
if not, you should increase table-extension in your mdp file
Could any one help me with why this error is turning up only with few amino
acid groups.
Thank you
abhigna
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