|
|
@ -186,7 +186,10 @@ end |
|
|
|
print(' FREEHETEROATOMS {}'.format(free_heteroatoms),file=f) |
|
|
|
print(' FREEHETEROATOMS {}'.format(free_heteroatoms),file=f) |
|
|
|
print(' FREENONHATOMS {}'.format(free_nonh_atoms),file=f) |
|
|
|
print(' FREENONHATOMS {}'.format(free_nonh_atoms),file=f) |
|
|
|
print(' FREEFRAGMENTS {}'.format(free_fragments),file=f) |
|
|
|
print(' FREEFRAGMENTS {}'.format(free_fragments),file=f) |
|
|
|
print(' FREEZEBONDS {}'.format(freeze_bonds),file=f) |
|
|
|
if job == 'GOAT-REACT' or job == 'goat-react': |
|
|
|
|
|
|
|
print(' FREEZEBONDS False',file=f) |
|
|
|
|
|
|
|
else: |
|
|
|
|
|
|
|
print(' FREEZEBONDS {}'.format(freeze_bonds),file=f) |
|
|
|
print(' FREEZEANGLES {}'.format(freeze_angles),file=f) |
|
|
|
print(' FREEZEANGLES {}'.format(freeze_angles),file=f) |
|
|
|
print(' FREEZECISTRANS {}'.format(freeze_cistrans),file=f) |
|
|
|
print(' FREEZECISTRANS {}'.format(freeze_cistrans),file=f) |
|
|
|
print(' FREEZEAMIDES {}'.format(freeze_amides),file=f) |
|
|
|
print(' FREEZEAMIDES {}'.format(freeze_amides),file=f) |
|
|
|