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Result_CHARMM.txt
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Result_CHARMM.txt
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###################################
# CHARMM Version c44b2-serial
###################################
>> ljpme COMB (combination rule. No NBFIX or NBTHOLE)
>> ljpme_bycb COMB
>> ljpme_bycu COMB
>> ljpme_bygr COMB
>> switch COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycb COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycu COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bygr COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> ljpme NBFIX
>> ljpme_bycb NBFIX
>> ljpme_bycu NBFIX
>> ljpme_bygr NBFIX
>> switch NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycb NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycu NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bygr NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> ljpme NBTHOLE
>> ljpme_bycb NBTHOLE
>> ljpme_bycu NBTHOLE
>> ljpme_bygr NBTHOLE
>> switch NBTHOLE
VDW 2.15189824 pass
ELE NaN !!!!non-pass
>> switch_bycb NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBTHOLE
VDW 2.15189824 pass
ELE NaN !!!!non-pass
>> ljpme NBFIX_NBTHOLE
>> ljpme_bycb NBFIX_NBTHOLE
>> ljpme_bycu NBFIX_NBTHOLE
>> ljpme_bygr NBFIX_NBTHOLE
>> switch NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE NaN !!!!non-pass
>> switch_bycb NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE NaN !!!!non-pass
###################################
# CHARMM Version charmm-c48a2-serial
###################################
>> ljpme COMB
>> ljpme_bycb COMB
>> ljpme_bycu COMB
>> ljpme_bygr COMB
>> switch COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycb COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycu COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bygr COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> ljpme NBFIX
>> ljpme_bycb NBFIX
>> ljpme_bycu NBFIX
>> ljpme_bygr NBFIX
>> switch NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycb NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycu NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bygr NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> ljpme NBTHOLE
>> ljpme_bycb NBTHOLE
>> ljpme_bycu NBTHOLE
>> ljpme_bygr NBTHOLE
>> switch NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> switch_bycb NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> ljpme NBFIX_NBTHOLE
>> ljpme_bycb NBFIX_NBTHOLE
>> ljpme_bycu NBFIX_NBTHOLE
>> ljpme_bygr NBFIX_NBTHOLE
>> switch NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
>> switch_bycb NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
###################################
# CHARMM Version charmm-c48b2-serial-ljpme
###################################
>> ljpme COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> ljpme_bycb COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> ljpme_bycu COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> ljpme_bygr COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> switch COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycb COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycu COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bygr COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> ljpme NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> ljpme_bycb NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> ljpme_bycu NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> ljpme_bygr NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> switch NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycb NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycu NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bygr NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> ljpme NBTHOLE
VDW 2.15190963 pass
ELE -106.776048 pass
>> ljpme_bycb NBTHOLE
VDW 2.15190963 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bycu NBTHOLE
VDW 2.15190963 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bygr NBTHOLE
VDW 2.15190963 pass
ELE -106.776048 pass
>> switch NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> switch_bycb NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> ljpme NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -106.776048 pass
>> ljpme_bycb NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bycu NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bygr NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -106.776048 pass
>> switch NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
>> switch_bycb NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
###################################
# CHARMM Version charmm-c48b2-serial-ljpme-avx
###################################
>> ljpme COMB
>> ljpme_bycb COMB
>> ljpme_bycu COMB
>> ljpme_bygr COMB
>> switch COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycb COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycu COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bygr COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> ljpme NBFIX
>> ljpme_bycb NBFIX
>> ljpme_bycu NBFIX
>> ljpme_bygr NBFIX
>> switch NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycb NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycu NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bygr NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> ljpme NBTHOLE
>> ljpme_bycb NBTHOLE
>> ljpme_bycu NBTHOLE
>> ljpme_bygr NBTHOLE
>> switch NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> switch_bycb NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> ljpme NBFIX_NBTHOLE
>> ljpme_bycb NBFIX_NBTHOLE
>> ljpme_bycu NBFIX_NBTHOLE
>> ljpme_bygr NBFIX_NBTHOLE
>> switch NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
>> switch_bycb NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
###################################
# CHARMM Version charmm-c48b2-serial-ljpme-avx2
###################################
>> ljpme COMB
>> ljpme_bycb COMB
>> ljpme_bycu COMB
>> ljpme_bygr COMB
>> switch COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycb COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycu COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bygr COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> ljpme NBFIX
>> ljpme_bycb NBFIX
>> ljpme_bycu NBFIX
>> ljpme_bygr NBFIX
>> switch NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycb NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycu NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bygr NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> ljpme NBTHOLE
>> ljpme_bycb NBTHOLE
>> ljpme_bycu NBTHOLE
>> ljpme_bygr NBTHOLE
>> switch NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> switch_bycb NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> ljpme NBFIX_NBTHOLE
>> ljpme_bycb NBFIX_NBTHOLE
>> ljpme_bycu NBFIX_NBTHOLE
>> ljpme_bygr NBFIX_NBTHOLE
>> switch NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
>> switch_bycb NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
###################################
# CHARMM Version charmm-c50a1-serial-ljpme
###################################
>> ljpme COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> ljpme_bycb COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> ljpme_bycu COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> ljpme_bygr COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> switch COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycb COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bycu COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> switch_bygr COMB
VDW 2.15189824 pass
ELE -123.07573 pass
>> ljpme NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> ljpme_bycb NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> ljpme_bycu NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> ljpme_bygr NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> switch NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycb NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bycu NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> switch_bygr NBFIX
VDW 58.5793917 pass
ELE -123.07573 pass
>> ljpme NBTHOLE
VDW 2.15190963 pass
ELE -106.776048 pass
>> ljpme_bycb NBTHOLE
VDW 2.15190963 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bycu NBTHOLE
VDW 2.15190963 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bygr NBTHOLE
VDW 2.15190963 pass
ELE -106.776048 pass
>> switch NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> switch_bycb NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBTHOLE
VDW 2.15189824 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBTHOLE
VDW 2.15189824 pass
ELE -106.776024 pass
>> ljpme NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -106.776048 pass
>> ljpme_bycb NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bycu NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bygr NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -106.776048 pass
>> switch NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
>> switch_bycb NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bycu NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -123.07573 !!!!non-pass
>> switch_bygr NBFIX_NBTHOLE
VDW 58.5793917 pass
ELE -106.776024 pass
###################################
# CHARMM Version charmm-c49b1-serial-ljpme-no_expand
###################################
>> ljpme COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> ljpme_bycb COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> ljpme_bycu COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> ljpme_bygr COMB
VDW 2.15190963 pass
ELE -123.075755 pass
>> switch COMB
VDW 0 !!!!non-pass
ELE -405.075987 !!!!non-pass
>> switch_bycb COMB
VDW 0 !!!!non-pass
ELE -405.084678 !!!!non-pass
>> switch_bycu COMB
VDW 0 !!!!non-pass
ELE -95.782921 !!!!non-pass
>> switch_bygr COMB
VDW 0 !!!!non-pass
ELE -405.087655 !!!!non-pass
>> ljpme NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> ljpme_bycb NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> ljpme_bycu NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> ljpme_bygr NBFIX
VDW 58.579403 pass
ELE -123.075755 pass
>> switch NBFIX
VDW 0 !!!!non-pass
ELE -405.090382 !!!!non-pass
>> switch_bycb NBFIX
VDW 0 !!!!non-pass
ELE -405.075565 !!!!non-pass
>> switch_bycu NBFIX
VDW 0 !!!!non-pass
ELE -95.782921 !!!!non-pass
>> switch_bygr NBFIX
VDW 0 !!!!non-pass
ELE -405.091573 !!!!non-pass
>> ljpme NBTHOLE
VDW 2.15190963 pass
ELE -106.776048 pass
>> ljpme_bycb NBTHOLE
VDW 2.15190963 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bycu NBTHOLE
VDW 2.15190963 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bygr NBTHOLE
VDW 2.15190963 pass
ELE -106.776048 pass
>> switch NBTHOLE
VDW 0 !!!!non-pass
ELE -79.4832147 !!!!non-pass
>> switch_bycb NBTHOLE
VDW 0 !!!!non-pass
ELE -405.081242 !!!!non-pass
>> switch_bycu NBTHOLE
VDW 0 !!!!non-pass
ELE -95.782921 !!!!non-pass
>> switch_bygr NBTHOLE
VDW 0 !!!!non-pass
ELE -79.4832147 !!!!non-pass
>> ljpme NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -106.776048 pass
>> ljpme_bycb NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bycu NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -123.075755 !!!!non-pass
>> ljpme_bygr NBFIX_NBTHOLE
VDW 58.579403 pass
ELE -106.776048 pass
>> switch NBFIX_NBTHOLE
VDW 0 !!!!non-pass
ELE -79.4832147 !!!!non-pass
>> switch_bycb NBFIX_NBTHOLE
VDW 0 !!!!non-pass
ELE -405.091646 !!!!non-pass
>> switch_bycu NBFIX_NBTHOLE
VDW 0 !!!!non-pass
ELE -95.782921 !!!!non-pass
>> switch_bygr NBFIX_NBTHOLE
VDW 0 !!!!non-pass
ELE -79.4832147 !!!!non-pass