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Copy pathXFI.frcmod
51 lines (43 loc) · 3.64 KB
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XFI.frcmod
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MASS
BOND
ANGLE
DIHE
c3-c3-n7-hn 1 0.217 0.000 3.000 same as c3-c3-n3-hn, penalty score= 0.0
c3-c -ns-c6 1 0.910 180.000 -2.000 same as c3-c -ns-c3
c3-c -ns-c6 1 0.580 180.000 -1.000 same as c3-c -ns-c3
c3-c -ns-c6 1 0.930 0.000 3.000 same as c3-c -ns-c3, penalty score= 0.0
c3-c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
c3-c3-c3-n7 1 0.210 0.000 3.000 same as c3-c3-c3-n3, penalty score= 0.0
c3-c3-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
o -c -ns-c3 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
ns-c -ca-ca 4 8.490 180.000 2.000 same as n -c -ca-ca, penalty score= 0.0
c -c3-n7-c3 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
c -c3-n7-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
h1-c6-ns-c 1 0.000 0.000 1.000 same as h1-c3-ns-c , penalty score= 0.0
o -c -ns-c6 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
o -c -ns-hn 1 2.500 180.000 -2.000 same as o -c -n -hn
o -c -ns-hn 1 2.000 0.000 1.000 same as o -c -n -hn, penalty score= 0.0
c6-c6-c6-ns 1 0.230 180.000 2.000 same as c3-c3-c3-ns, penalty score= 0.0
hc-c6-c6-ns 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
c6-c6-c6-c6 1 0.520 0.000 3.000 same as c3-c3-c3-c3, penalty score= 0.0
c6-c6-c6-hc 1 0.130 0.000 3.000 same as c3-c3-c3-hc, penalty score= 0.0
hc-c3-c3-n7 1 0.100 0.000 3.000 same as hc-c3-c3-n3, penalty score= 0.0
h1-c3-n7-hn 6 1.800 0.000 3.000 same as X -c3-n3-X , penalty score= 0.0
h1-c3-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
ca-c -ns-hn 4 10.000 180.000 2.000 same as X -c -n -X , penalty score= 0.0
c6-c6-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
h1-c6-ns-hn 6 0.000 0.000 2.000 same as X -c3-n -X , penalty score= 0.0
c6-c6-c6-h1 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
h1-c6-c6-hc 9 1.400 0.000 3.000 same as X -c3-c3-X , penalty score= 0.0
hc-c6-c6-hc 1 0.120 0.000 3.000 same as hc-c3-c3-hc, penalty score= 0.0
IMPROPER
ca-ca-ca-ha 1.1 180.0 2.0 Using general improper torsional angle X- X-ca-ha, penalty score= 6.0)
c -c3-ns-hn 1.1 180.0 2.0 Same as X -X -n -hn, penalty score= 6.0 (use general term))
ca-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c -ca-ca-ca 1.1 180.0 2.0 Same as c2-ca-ca-ca, penalty score= 36.1)
ca-ca-ca-nh 1.1 180.0 2.0 Using the default value
ca-ca-nh-s6 1.1 180.0 2.0 Using the default value
c3-ns-c -o 10.5 180.0 2.0 Using general improper torsional angle X- X- c- o, penalty score= 6.0)
c -c6-ns-hn 1.1 180.0 2.0 Same as c -c3-n -hn, penalty score= 0.0)
NONBON