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The following pairs of torsional angle types will cause errors in the results of current versions of MM+ calculations, if both members of a pair are present in the workspace at the same time. Line numbers refer to lines in the MMPTOR.TXT parameter file; then the atom types and the three torsional parameters are shown.
Line 5: c4 c4 c3 c3 -0.44000 0.24000 0.06000
8: c3 c4 c3 c4 0.00000 0.00000 0.30000
Line 14: c4 c4 c3 co 0.00000 0.00000 0.45700
19: co c4 c3 c4 0.00000 0.00000 0.00000
Line 15: c4 c4 co c3 0.00000 0.00000 -0.11000
18: c3 c4 co c4 0.00000 0.00000 0.00000
Line 21: c4 c3 co c3 0.00000 11.10000 0.00000
22: c3 c3 co c4 -2.30000 11.10000 0.00000
Line 30: c4 c4 c3 c2 -0.44000 0.24000 0.06000
32: c2 c4 c3 c4 0.00000 0.00000 0.78000
Line 44: c4 c4 c3 h 0.00000 0.00000 0.01000
46: h c4 c3 c4 0.00000 0.00000 0.54000
Line 48: c3 c4 c3 h 0.00000 0.00000 0.60000
49: h c4 c3 c3 0.00000 0.00000 -0.24000
Line 51: c4 c4 co h 0.73000 0.27000 0.68000
53: h c4 co c4 0.00000 0.00000 0.13000
Line 54: c4 c3 co h 3.30000 15.00000 0.00000
59: h c3 co c4 0.00000 11.10000 0.00000
Line 55: c3 c4 co h 0.00000 0.00000 0.00000
58: h c4 co c3 0.00000 0.00000 -0.24400
Line 56: co c4 c3 h 0.00000 0.00000 0.00000
57: h c4 c3 co 0.00000 0.00000 0.20000
Line 60: c3 c3 co h 0.50000 11.10000 0.00000
62: h c3 co c3 0.40000 11.10000 0.00000
Line 65: c2 c4 c3 h 0.00000 0.00000 0.78000
66: h c4 c3 c2 0.00000 0.00000 -0.24000
Line 78: c4 c4 o2 c3 0.00000 0.00000 0.40000
81: c3 c4 o2 c4 0.00000 0.00000 0.40300
Line 84: c4 c3 o2 c3 0.00000 0.00000 0.00000
86: c3 c3 o2 c4 3.53000 2.30000 -3.53000
Line 90: c4 c4 co o2 0.40000 -0.30000 -0.07000
95: o2 c4 co c4 0.00000 0.00000 0.00000
Line 91: c4 c4 o2 co -2.03000 1.21000 -0.67000
94: co c4 o2 c4 0.00000 0.00000 0.40300
Line 103: h c4 c3 o2 0.00000 0.00000 0.54000
106: o2 c4 c3 h 0.00000 0.00000 0.00000
Line 109: h c4 co o2 0.00000 0.00000 -0.01600
112: o2 c4 co h 0.00000 0.00000 0.00000
Line 113: c4 c4 o2 o2 0.00000 0.00000 0.40000
116: o2 c4 o2 c4 -0.17000 -1.20000 0.00000
Line 150: c4 c4 n3 n3 -0.20000 0.73000 0.80000
153: n3 c4 n3 c4 0.00000 0.00000 0.35000
Line 165: c4 c4 n2 co 0.00000 0.00000 0.00000
168: co c4 n2 c4 0.00000 0.00000 0.45700
Line 169: c4 co n2 c3 -4.00000 2.70000 0.50000
171: c3 co n2 c4 0.00000 5.00000 0.00000
Line 264: c4 c4 s2 h 0.00000 -0.35000 0.36700
266: h c4 s2 c4 0.00000 0.00000 0.54000
Line 274: n2 c4 c4 s2 -1.00000 -0.30000 0.40000
275: n2 c4 c4 s2 0.00000 0.00000 0.00000
Line 279: c4 c4 s2 s2 0.00000 0.00000 0.26700
282: s2 c4 s2 c4 0.00000 -0.90000 0.30000
Line 296: c4 c4 s+ h 0.00000 0.00000 0.26700
298: h c4 s+ c4 0.00000 0.00000 0.48300
Line 343: c4 c4 si h 0.00000 0.00000 0.27200
345: h c4 si c4 0.00000 0.00000 0.20000
Line 346: c3 c4 si h 0.00000 0.00000 0.16700
347: h c4 si c3 0.00000 0.00000 0.11700
Line 350: c3 c3 si h 0.00000 0.00000 0.00000
352: h c3 si c3 0.00000 0.00000 0.60000
Line 362: c4 c4 si si 0.00000 0.00000 0.30000
365: si c4 si c4 0.00000 0.00000 0.16700
Line 370: h c4 si si 0.00000 0.00000 0.27000
371: si c4 si h 0.00000 0.00000 0.16700
Line 420: c4 c4 cp h 0.00000 0.00000 0.26700
422: h c4 cp c4 0.00000 0.00000 0.69000
Line 425: c3 c3 cp h -0.30000 1.60000 -0.50000
427: h c3 cp c3 0.00000 0.00000 0.60000
Line 432: c4 c4 cp cp 0.30000 0.00000 0.45000
435: cp c4 cp c4 0.20000 0.27000 0.09300
Line 480: c4 c4 p h -0.53000 -0.40000 0.60000
482: h c4 p c4 0.05000 0.00000 0.42000
Line 510: c4 c4 cr h 0.00000 0.20000 0.20000
512: h c4 cr c4 0.00000 0.00000 0.34000
Line 517: c4 c4 ge h 0.00000 0.00000 0.15200
519: h c4 ge c4 0.00000 0.00000 0.12700
Line 523: c4 c4 sn h 0.00000 0.00000 0.07000
525: h c4 sn c4 0.00000 0.00000 0.08900
Line 537: c4 c4 se h 0.00000 -0.20000 0.30000
539: h c4 se c4 0.00000 0.00000 0.36000
Line 543: c4 c4 te h 0.00000 -0.20000 0.30000
545: h c4 te c4 0.00000 0.00000 0.36000
Line 564: h c4 c3 na 0.00000 0.00000 -0.24000
567: na c4 c3 h 0.00000 0.00000 0.50000
Line 604: h cp cz cp 0.00000 2.00000 0.54000
605: cp cp cz h 0.00000 0.00000 0.00000
Line 610: h cp cz cz 0.00000 0.00000 0.00000
612: cz cp cz h 0.00000 0.00000 0.60000
Line 728: c4 c4 ca ca -0.44000 0.24000 0.06000
1105: ca c4 ca c4 0.00000 0.00000 0.30000
Line 731: h c4 ca ca 0.00000 0.00000 -0.24000
1106: ca c4 ca h 0.00000 0.00000 0.60000
Line 742: c4 c4 ck h 0.73000 0.27000 0.68000
744: h c4 ck c4 0.00000 0.00000 0.13000
Line 769: h co nc h 0.00000 16.00000 1.60000
770: h co nc h 0.00000 0.00000 0.00000
Line 802: c2 c4 ca c4 0.00000 0.00000 0.78000
945: c4 c4 ca c2 -0.44000 0.24000 0.06000
Line 804: c2 c4 ca h 0.00000 0.00000 0.78000
1308: h c4 ca c2 0.00000 0.00000 -0.24000
Line 844: c3 c4 ca c4 0.00000 0.00000 0.30000
946: c4 c4 ca c3 -0.44000 0.24000 0.06000
Line 846: c3 c4 ca h 0.00000 0.00000 0.60000
1309: h c4 ca c3 0.00000 0.00000 -0.24000
Line 869: c3 ca co c4 -2.30000 11.10000 0.00000
964: c4 ca co c3 0.00000 11.10000 0.00000
Line 871: c3 ca co h 0.50000 11.10000 0.00000
1335: h ca co c3 0.40000 11.10000 0.00000
Line 879: c3 ca cp h -0.30000 1.60000 -0.50000
1341: h ca cp c3 0.00000 0.00000 0.60000
Line 903: c3 ca o2 c4 3.53000 2.30000 -3.53000
973: c4 ca o2 c3 0.00000 0.00000 0.00000
Line 922: c3 ca si h 0.00000 0.00000 0.00000
1378: h ca si c3 0.00000 0.00000 0.60000
Line 931: c4 c3 c4 ca 0.00000 0.00000 0.30000
1001: ca c3 c4 c4 -0.44000 0.24000 0.06000
Line 942: c4 c3 co ca 0.00000 11.10000 0.00000
1039: ca c3 co c4 -2.30000 11.10000 0.00000
Line 944: c4 c3 o2 ca 0.00000 0.00000 0.00000
1073: ca c3 o2 c4 3.53000 2.30000 -3.53000
Line 948: c4 c4 ca co 0.00000 0.00000 0.45700
1251: co c4 ca c4 0.00000 0.00000 0.00000
Line 949: c4 c4 ca h 0.00000 0.00000 0.01000
1310: h c4 ca c4 0.00000 0.00000 0.54000
Line 952: c4 c4 co ca 0.00000 0.00000 -0.11000
1108: ca c4 co c4 0.00000 0.00000 0.00000
Line 954: c4 c4 o2 ca 0.00000 0.00000 0.40000
1125: ca c4 o2 c4 0.00000 0.00000 0.40300
Line 966: c4 ca co ca 0.00000 11.10000 0.00000
1153: ca ca co c4 -2.30000 11.10000 0.00000
Line 967: c4 ca co h 3.30000 15.00000 0.00000
1336: h ca co c4 0.00000 11.10000 0.00000
Line 975: c4 ca o2 ca 0.00000 0.00000 0.00000
1187: ca ca o2 c4 3.53000 2.30000 -3.53000
Line 978: c4 co n2 ca -4.00000 2.70000 0.50000
1208: ca co n2 c4 0.00000 5.00000 0.00000
Line 1008: ca c3 c4 h 0.00000 0.00000 -0.24000
1278: h c3 c4 ca 0.00000 0.00000 0.60000
Line 1041: ca c3 co h 0.50000 11.10000 0.00000
1300: h c3 co ca 0.40000 11.10000 0.00000
Line 1049: ca c3 cp h -0.30000 1.60000 -0.50000
1301: h c3 cp ca 0.00000 0.00000 0.60000
Line 1092: ca c3 si h 0.00000 0.00000 0.00000
1307: h c3 si ca 0.00000 0.00000 0.60000
Line 1109: ca c4 co h 0.00000 0.00000 0.00000
1315: h c4 co ca 0.00000 0.00000 -0.24400
Line 1136: ca c4 si h 0.00000 0.00000 0.16700
1323: h c4 si ca 0.00000 0.00000 0.11700
Line 1155: ca ca co h 0.50000 11.10000 0.00000
1337: h ca co ca 0.40000 11.10000 0.00000
Line 1163: ca ca cp h -0.30000 1.60000 -0.50000
1342: h ca cp ca 0.00000 0.00000 0.60000
Line 1206: ca ca si h 0.00000 0.00000 0.00000
1380: h ca si ca 0.00000 0.00000 0.60000
Line 1253: co c4 ca h 0.00000 0.00000 0.00000
1311: h c4 ca co 0.00000 0.00000 0.20000
Line 1313: h c4 ca na 0.00000 0.00000 -0.24000
1423: na c4 ca h 0.00000 0.00000 0.50000
Line 1314: h c4 ca o2 0.00000 0.00000 0.54000
1467: o2 c4 ca h 0.00000 0.00000 0.00000
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