On Fri, Jan 31, 2014, James Maier wrote:
>
> Agreed. I just made a branch AtomicNumberAtomTypes that interested parties
> can look at...
I wonder if we (i.e. James) can add another column in the MASS section for
hybridization. Then we would not need to have the addAtomTypes section of the
leaprc files, which are not documented well, and can easily get out of sync
with the corresponding parm.dat file -- the hydridization info would be
in the MASS section of the parm file as well as the atomic number.
This may be a bit tricky: one has to be sure that any side effects of the
"addAtomTypes" command are also done when the MASS section of the parm.dat
file is read. But it would be a useful simplification.
...thanks...dac
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Received on Sat Feb 01 2014 - 08:30:02 PST
