On Fri, Feb 13, 2015, Ibrahim Said wrote:
>
> HETATM 1 H HOH A 1 40.000 29.282
> HETATM 2 H HOH A 1 39.994 28.906
> HETATM 3 O HOH A 1 39.950 28.534
Water atoms in the default Amber residues have hydrogens named H1 and H2, so
you have to do the same for your input PDB file. (Note that in all cases,
atom names within a given residue must be unique.)
>
> should I load up tip3pbox.off
Depands on (a) which water model you wish to use; (b) what other files you are
loading.
....dac
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Received on Fri Feb 13 2015 - 09:30:02 PST
