[gmx-users] 1-4 interactions
feenstra at chem.vu.nl
Mon Sep 1 10:07:01 CEST 2003
Pedro Alexandre Lapido Loureiro wrote:
> Dear GMX users,
> I am implementing a lipid force field.
> When I run mdrun, there is a warning saying
> "Warning: 1-4 interaction at distance larger than 1
> These are ignored for the rest of the simulation"
> I am confused.
> What does it mean?
You either have an error in your topology, or in your starting
conformation. 1-4 interactions are interactions between atoms
separated by three bonds (hence 1-2-3-4 atoms, 1-4 interaction).
These must often be treated differently from other interactions
because of steric interactions in combination with dihedral
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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