Hi MS users,
I would like to ask if there is anyone that could shed some light onto ATOM_TYPING_RULES section in MS force field .off file?
Here is an example from the Universal.off file:
ATOM_TYPING_RULES H_ H 0 0 0 1 H___b H 0 0 2 1 ** 0 0 0 1 C_R C 2 0 1 1 ** 2 0 2 1 ** 2 0 0 1 ** 2 0 0 1
I'm particularly interested what actually these columns mean? The first and the second one are intuitive but the rest is not that clear.
Also, what is a difference between ATOM_TYPING_RULES and GATE_TYPING_RULES?
I tried the following within GATE_TYPING_RULES and used forcite to assign ff but it doesn't work.
GATE_TYPING_RULES type: N1 !nitrogen in H2N-C template: (>N(-H)(-H)(-C)) end_type type: N2 !nitrogen connected to 2 carbon atoms template: (>N(-H)(-C)(-C)) end_type type: N3 !nitrogen connected to 3 carbon atoms template: (>N(-C)(-C)(-C)) end_type
Even though I already wrote a script that would assign ff types to my system of interest, I would still like to be able to automatically assign them "on the fly" once I start some Forcite job.
Thank you for your time and I'm wishing you a nice day.
Best regards,
Bojan