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Copy path22M.frcmod
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22M.frcmod
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MASS
BOND
ANGLE
DIHE
ca-ca-ce-n2 4 4.000 180.000 -2.000 same as ca-ce-ce-n2
ca-ca-ce-n2 1 0.750 180.000 -3.000 same as ca-ce-ce-n2
ca-ca-ce-n2 1 0.820 180.000 1.000 same as ca-ce-ce-n2, penalty score=551.0
ca-ca-ce-nv 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=237.0
ca-ce-n2-hn 2 1.600 180.000 2.000 same as X -ce-ne-X , penalty score=160.5
ca-ce-nv-hn 4 4.200 180.000 2.000 same as X -cc-nh-X , penalty score=136.0
n2-ce-nv-hn 4 4.200 180.000 2.000 same as X -cc-nh-X , penalty score=136.0
nv-ce-n2-hn 2 1.600 180.000 2.000 same as X -ce-ne-X , penalty score=160.5
ca-ca-cc-cd 1 0.585 180.000 2.000 same as ca-ca-ce-c2, penalty score=223.0
ca-ca-cc-ha 4 2.800 180.000 2.000 same as X -c2-ca-X , penalty score=232.0
ca-ca-cd-cc 1 3.770 180.000 2.000 same as ca-ca-ce-cc, penalty score=142.0
ca-ca-cd-na 4 4.390 180.000 2.000 same as ca-ca-ce-na, penalty score=142.0
IMPROPER
ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
ca-ca-ca-ce 1.1 180.0 2.0 Using the default value
ca-n2-ce-nv 1.1 180.0 2.0 Using the default value
ce-hn-nv-hn 1.1 180.0 2.0 Using the default value
ca-ca-ca-na 1.1 180.0 2.0 Using the default value
ca-ca-ca-cc 1.1 180.0 2.0 Using the default value
ca-cd-cc-ha 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 38.9 (use general term))
ca-cc-cd-na 1.1 180.0 2.0 Using the default value
ca-ca-ca-cd 1.1 180.0 2.0 Using the default value
ca-cd-na-hn 1.1 180.0 2.0 Using general improper torsional angle X- X-na-hn, penalty score= 6.0)
NONBON