On Wed, Oct 07, 2015, Jonathan Sheehan wrote:
>
> The .prep and .frcmod files both refer to the atomtype "O3". They
> don't specify its atomic number, and I don't see a way to add that,
> using the current .frcmod format.
Atomic numbers need to be added by an "addAtomTypes" command to LEaP.
(This actually establishes the element name, but that is converted to atomic
number internally in the code.) This is generally done in leaprc files, but
it can also be entered in any LEaP input file:
AddAtomTypes {
{ "O3" "O" "sp2" }
}
It is arguably a bug-let that you can't put such information into the
frcmod file itself, since that would collect all relevant information
about a new atom type (like O3) into a single file. But the code that
reads the frcmod file is pretty primitive, and I'm not sure how easy it
would be to allow it to recognize and process AddAtomType commands.
For how, use the workaround above.
....dac
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Received on Wed Oct 07 2015 - 20:30:03 PDT
