I want to create a input file for glycine solid, but the fftool showing error so that in the data file some of the angle coefficients are missing.
I am doing for around 1500 molecules but the solving purpose I have attached a single molecule glycine coordinates and glycine forcefield, please help me to solve this.
coordinates file
10
gamma1 glycine.ff
CA 1.890138 6.411410 4.789963
C 1.933063 6.626038 3.283513
N 2.961169 0.819811 5.471426
O 0.876106 5.562044 2.628344
OXT 3.048428 0.788848 2.805831
H1 2.686022 1.495362 5.303799
H9 2.844355 0.638256 4.558791
HA1 0.971106 6.099671 5.126312
HA2 2.225099 5.635932 5.003057
H3 3.916089 1.156179 5.245732
FATOMS
N N 14.010 0.0221 lj 3.25 0.17
H1 H1 1.008 0.1903 lj 1.06908 0.0157
H3 H3 1.008 0.1903 lj 1.06908 0.0157
H9 H9 1.008 0.1903 lj 1.06908 0.0157
CA CA 12.011 0.374 lj 3.39967 0.1094
HA2 HA2 1.008 0.0315 lj 2.47135 0.0157
HA1 HA1 1.008 0.0315 lj 2.47135 0.0157
C C 12.011 -0.021 lj 3.39967 0.086
O O 15.999 -0.5045 lj 2.95992 0.21
OXT OXT 15.999 -0.5045 lj 2.95992 0.21
BONDS
H1 N harm 1.033 369
H3 N harm 1.033 369
H9 N harm 1.033 369
CA N harm 1.499 293.6
CA HA2 harm 1.091 338.7
CA HA1 harm 1.091 338.7
C CA harm 1.508 328.3
C O harm 1.214 648
C OXT harm 1.214 648
ANGLES
H1 N H3 harm 108.110046 40.52
H1 N H9 harm 108.110046 40.52
CA N H1 harm 110.110047 46.19
H3 N H9 harm 108.110046 40.52
CA N H3 harm 110.110047 46.19
CA N H9 harm 110.110047 46.19
HA2 CA N harm 107.910046 49.02
HA1 CA N harm 107.910046 49.02
C CA N harm 114.210049 65.07
HA1 CA HA2 harm 110.740047 39.04
C CA HA2 harm 109.54 47.23
C CA HA1 harm 109.54 47.23
CA C O harm 123.110053 68.03
CA C OXT harm 123.110053 68.03
O C OXT harm 130.380056 78.17
DIHEDRALS
HA2 CA N H1 opls 0 0.31110933 0 0
HA1 CA N H1 opls 0 0.31110933 0 0
C CA N H1 opls 0 0.31110933 0 0
HA2 CA N H3 opls 0 0.31110933 0 0
HA1 CA N H3 opls 0 0.31110933 0 0
C CA N H3 opls 0 0.31110933 0 0
HA2 CA N H9 opls 0 0.31110933 0 0
HA1 CA N H9 opls 0 0.31110933 0 0
C CA N H9 opls 0 0.31110933 0 0
O C CA N opls 0 0 0 0
OXT C CA N opls 0 0 0 0
O C CA HA2 opls 0 0 0 0
OXT C CA HA2 opls 0 0 0 0
O C CA HA1 opls 0 0 0 0
OXT C CA HA1 opls 0 0 0 0
IMPROPER
CA O C OXT cvff 2 -1 1.1orcefield