Skip to content

Instantly share code, notes, and snippets.

@stefdoerr

stefdoerr/ligand.frcmod Secret

Created October 11, 2016 15:43
Show Gist options
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
  • Save stefdoerr/e52980d19aa0f2f4e0983489b6422e6c to your computer and use it in GitHub Desktop.
Save stefdoerr/e52980d19aa0f2f4e0983489b6422e6c to your computer and use it in GitHub Desktop.
Download ZIP
FRCMOD file for a ligand
Raw
ligand.frcmod
remark goes here
MASS
C.ar 0.000 0.000 ATTN, need revision
C.2 0.000 0.000 ATTN, need revision
H 1.008 0.161 same as hn
N.pl3 0.000 0.000 ATTN, need revision
N.2 0.000 0.000 ATTN, need revision
BOND
C.ar-C.ar 0.00 0.000 ATTN, need revision
C.ar-H 0.00 0.000 ATTN, need revision
C.2-N.pl3 0.00 0.000 ATTN, need revision
N.pl3-H 0.00 0.000 ATTN, need revision
ANGLE
C.ar-C.ar-C.ar 0.000 0.000 ATTN, need revision
C.ar-C.ar-H 0.000 0.000 ATTN, need revision
C.ar-C.2-N.pl3 0.000 0.000 ATTN, need revision
C.2-N.pl3-H 0.000 0.000 ATTN, need revision
N.pl3-C.2-N.2 0.000 0.000 ATTN, need revision
H -N.2-H 0.000 0.000 ATTN, need revision
DIHE
C.ar-C.ar-C.ar-C.ar 1 0.000 0.000 0.000 ATTN, need revision
C.ar-C.ar-C.ar-H 1 0.000 0.000 0.000 ATTN, need revision
C.ar-C.2-N.pl3-H 1 0.000 0.000 0.000 ATTN, need revision
C.ar-C.ar-C.2-N.pl3 1 0.000 0.000 0.000 ATTN, need revision
H -C.ar-C.ar-H 1 0.000 0.000 0.000 ATTN, need revision
N.pl3-C.2-N.2-H 1 0.000 0.000 0.000 ATTN, need revision
IMPROPER
NONBON
C.ar 0.0000 0.0000 ATTN, need revision
C.2 0.0000 0.0000 ATTN, need revision
H 0.6000 0.0157 same as hn
N.pl3 0.0000 0.0000 ATTN, need revision
N.2 0.0000 0.0000 ATTN, need revision
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment