## Upper terminus variant for PET polymer

NAME UpperTermPET
TYPES UPPER_TERMINUS_VARIANT

############################################################################################
## general requirements
##   Plastic polymer (PET), not protein.
##   Nothing that is already upper terminally patched
############################################################################################
BEGIN_SELECTOR
PROPERTY POLYMER
NAME3 PET
NOT PROPERTY PROTEIN
NOT VARIANT_TYPE UPPER_TERMINUS_VARIANT
END_SELECTOR

BEGIN_CASE

BEGIN_SELECTOR
NAME3 PET
END_SELECTOR

# Define the operations involved:

# ADD_PROPERTY TERMINUS
ADD_ATOM HC10 Hapo X 0.24
SET_ATOM_TYPE C10 CH3
ADD_BOND C10 HC10

SET_ATOMIC_CHARGE O1 -0.62
SET_ATOMIC_CHARGE C1  0.05
SET_ATOMIC_CHARGE O2 -0.62
SET_ATOMIC_CHARGE C2  0.05
SET_ATOMIC_CHARGE C4  0.05
SET_ATOMIC_CHARGE C3  0.05
SET_ATOMIC_CHARGE C7  0.05
SET_ATOMIC_CHARGE C6  0.05
SET_ATOMIC_CHARGE C5  0.05
SET_ATOMIC_CHARGE C8  0.05
SET_ATOMIC_CHARGE O3 -0.52
SET_ATOMIC_CHARGE C9 -0.04
SET_ATOMIC_CHARGE C10 -0.13
SET_ATOMIC_CHARGE O4  -0.62

SET_POLYMER_CONNECT UPPER NONE

APPEND_MAINCHAIN_ATOM HC10

NBR_RADIUS 6.739692

SET_ICOOR HC10 -120.432314   69.988865    1.090037   C10   C9    HX2

END_CASE