frcmod file for cofactors MASS BOND CB-NA 427.0 1.380 by analogy to CA-NA C -S 330.0 1.675 adapted from gaff c -s ANGLE NC-CB-CA 70.0 117.30 by analogy to NC-CA-CB CB-NC-CB 70.0 112.20 by analogy to CA-NC-CB CB-N*-CB 70.0 121.60 by analogy to C -N*-CM CA-CB-N* 70.0 106.20 by analogy to CB-CB-N* NC-C -NA 70.0 118.60 by analogy to NC-C -N* C -NC-CB 70.0 120.50 by analogy to C -NC-CA C -CB-NC 70.0 127.70 by analogy to CB-CB-NC CB-NA-H 50.0 118.00 by analogy to CA-NA-H CB-CB-NA 70.0 111.30 by analogy to CB-C -NA CA-CB-NA 70.0 111.30 by analogy to CB-C -NA CB-NA-CB 70.0 125.20 by analogy to C -NA-CA C -NA-CB 70.0 125.20 by analogy to C -NA-CA C -CB-NA 70.0 111.30 by analogy to CB-C -NA NA-C -NA 70.0 123.30 by analogy to NA-CA-NC N*-CB-NA 70.0 118.60 by analogy to N*-C -NC N*-CM-NA 70.0 118.60 by analogy to N*-C -NC CA-CM-N* 70.0 121.20 by analogy to CM-CM-N* CM-CA-HA 50.0 119.70 by analogy to CM-CM-HA CA-CA-CM 63.0 117.00 by analogy to CA-CM-CM CM-CA-C 63.0 117.00 by analogy to CA-CM-CM CM-N*-CM 70.0 121.60 by analogy to C -N*-CM CA-C -O 80.0 125.30 by analogy to CM-C -O CA-C -N 70.0 116.60 by analogy to CT-C -N CT-CA-HA 50.0 119.70 by analogy to CM-CM-H4 CA-CT-CA 65.0 112.30 adapted from gaff ca-c3-ca CT-CA-CM 65.0 120.60 adapted from gaff c3-ca-ca CT-CA-C 65.0 120.60 adapted from gaff c3-ca-ca O -C -S 85.0 120.40 adapted from gaff o -c -s C -CT-OH 70.0 108.70 adapted from gaff c -c3-oh CT-C -S 80.0 113.60 adapted from gaff c3-c -s ; Equ.val.QM.Geom.Opt. B3LYP/6-311G** CT-S -C 40.0 99.76 adapted from gaff c3-s6-c3; Equ.val.QM.Geom.Opt. B3LYP/6-311G** DIHEDRAL X -CB-NA-X 4 6.00 180.0 2. by analogy to analogy to X -CA-NA-X X -C -S -X 2 4.50 180.0 2. by analogy to analogy to X -c -sh-X in gaff IMPROPER CB-CB-N*-CT 1.0 180.0 2. by analogy to CB-CK-N*-CT CM-CM-N*-CT 1.0 180.0 2. by analogy to CB-CK-N*-CT CA-C -CA-CM 1.1 180.0 2. by analogy to Br-CA-CA-CA CT-C -CA-CM 1.1 180.0 2. by analogy to Br-CA-CA-CA NONB