If you get bogus, large energies on timestep 0 when you run this example in.peptide, you likely have a machine/compiler problem with the pair_style "long" potentials which use Coulombic tabling by default. See the "Additional build tips" sub-section of the manual in Section_start.html in the "Making LAMMPS" section for details and suggestions on how to work around this issue.
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| .. | ||
| README | ||
| data.peptide | ||
| in.peptide | ||
| log.5Oct16.peptide.g++.1 | ||
| log.5Oct16.peptide.g++.4 | ||