On Mon, Dec 20, 2004, Okimoto Noriaki wrote:
>
> When I made topology file using tleap, tleap told the following message.
> +Currently only Sp3-Sp3/Sp3-Sp2/Sp2-Sp2 are supported
> +---Tried to superimpose torsions for: *-N1-C7-*
> +--- With Sp0 - Sp0
> +--- Sp0 probably means a new atom type is involved
> +--- which needs to be added via addAtomTypes
>
> After that, I add the atom types, elements, hybridizations of ligand
> molecule into leaprc file,
> Besides, I found that the result of md calculation was changed by the
> addition in leaprc.
What was it that changed? Did you look at the energy for a single
configuration, both before and after? You can use "readparm" to examine
the torsional contributions for the two prmtop files, and see if/how they
differ.
....dac
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Received on Mon Dec 20 2004 - 17:53:00 PST
