Missing default angle types about force-fields HOT 2 CLOSED

Hi Heta.

C8 should only be different from CT for the purposes of assigning dihedrals specific THR, so to fix this we can just copy the relevant angle terms for CT and replace them with C8. For example:

CT C8 CT 1 109.500 334.720 ; Amber99Sb-disp
CT C8 H1 1 109.500 418.400 ; Amber99Sb-disp
CT C8 HC 1 109.500 418.400 ; Amber99Sb-disp

Are just duplicated from:

CT CT CT 1 109.500 334.720 ; Amber99Sb-disp
CT CT HC 1 109.500 418.400 ; Amber99Sb-disp
CT CT H1 1 109.500 418.400 ; Amber99Sb-disp

So for N3 CT C8 and HP CT C8

we would take:
CT CT N3 1 111.200 669.440 ; Amber99Sb-disp
CT CT HP 1 109.500 418.400 ; Amber99Sb-disp

and duplicate them in ffbonded.itp as:
C8 CT N3 1 111.200 669.440 ; Amber99Sb-disp
C8 CT HP 1 109.500 418.400 ; Amber99Sb-disp

Let me know if that works locally and I can add the terms in the repo.

from force-fields.

Hi Paul, that solution worked for me, thank you!

from force-fields.