On Mon, Mar 28, 2016, Sanjib Paul wrote:
> I was trying to calculate the normal modes of a Carbon dioxide
> molecule solvated in TIP3P water molecules.
This is unlikely to work (or to mean very much) if you have lots (thousands?)
of water molecules. Normal mode analysis is not appropriate for an explicit
solvent liquid environment.
>
> *molecule m;*
> *float x[5931], fret;*
> *setxyz_from_mol (m, NULL, x);*
> *Segmentation fault (core dumped)*
You have dimensioned x to 5931, but it needs to be 3 times that large.
Best to use 3*m.natoms for such dimensions, rather than hard-coding a specific
number.
....dac
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Received on Mon Mar 28 2016 - 15:00:03 PDT
