On Sat, Dec 18, 2021, Sam Walsworth (Researcher) wrote:
>
>I'm keen to develop a new atom type for Ag+ (bonded). Can this be done by
>adding it to the MOD4 section of gaff.dat if I have correct Rmin/2 and
>epsilon values, or is there issues with this method?
The original impetus for defining the "frcmod" file was to discourage folks
from making modifications to things like gaff.dat. Having frcmod files is
a way to document what was changed, and the changes will survive future
updates from Junmei to gaff.dat
Note that if you are adding new atom types, you need to use AddAtomTypes to
tell tleap about the element name and (less important) the hybridization.
The easiest was to do this is to make your own leaprc.bondedAg file,
patterned after one of the existing files in $AMBERHOME/dat/leap/cmd.
....dac
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Received on Sat Dec 18 2021 - 07:30:02 PST
