I'm trying to apply atom types in order to parameterise a ligand within
xleap. I've used the edit function and put the types and charge into the
table. I then use addatomtypes { { "H" "H" "sp3" } } (do H just to test)
and try saveamberparm - however the type "H" has not been applied ie I
still get fatal errors on the H atoms. What step am I missing here?
If you are making up a new atom type, you need to also load
the parameters for it, e.g. in a frcmod file. In this case
there will also be bond/angle/torsion parameters to consider
(except for monoatomic molecules).
If you are not making up a new atom type, addatomtypes is
superfluous.
Bill Ross
Received on Fri Apr 27 2001 - 10:24:19 PDT
