Yes, typing them in by hand is the only way (that I know of) to create a
molecule completely from scratch. If you are comfortable with the .off
file format (and are careful and double-check your work) you can do some
of this outside of leap in your favorite text editor, however.
Also you can write scripts to construct molecules, as seen
in the manual.
I usually refer to the 1994 forcefield paper (sorry, I don't have the
ref. handy) for the atom types and descriptions.
The type descriptions in the ff part of the amber web
are more clear.
See the tutorials for examples of creating residues in leap.
Bill Ross
Received on Fri Oct 26 2001 - 09:31:16 PDT
