Adapted form Kollman and amino10.in for PPO MASS nc 14.010 0.530 same as NC na 14.010 0.530 same as NA cd 12.010 0.360 same as CD ss 32.060 2.900 same as S c3 12.010 0.360 same as C* cc 12.010 0.360 same as CC h4 1.0080 0.167 same as H4 hn 1.0080 0.161 same as HZ CU 63.550 Omu2 16.000 BOND NB-CU 2.100 300.000 na-CU 2.100 300.000 CU-Omu2 1.900 300.000 Omu2-Omu2 1.450 553.000 C-n2 1.335 490.000 c-N 1.335 490.000 ANGLE CV-NB-CU 125.000 10.000 NB-CU-na 109.500 0.010 NB-CU-NB 109.500 0.010 NB-CU-Omu2 109.500 0.010 CR-NB-CU 127.000 10.000 O-C-n2 80.000 122.900 CX-C-n2 70.000 116.600 c-N-H 50.000 118.040 c-N-CX 70.000 116.600 O-C-n2 80.000 122.900 na-CU-NB 109.500 0.010 na-CU-Omu2 109.500 0.010 cc-na-CU 127.000 10.000 c2-na-CU 125.000 10.000 CU-Omu2-Omu2 70.000 10.000 CU-Omu2-CU 138.000 10.000 Omu2-CU-Omu2 109.500 0.010 DIHE na-CU-Omu2-Omu2 0.000 0.000 0.000 na-CU-Omu2-CU 0.000 0.000 0.000 CV-NB-CU-Omu2 0.000 0.000 0.000 NB-CU-Omu2-CU 0.000 0.000 0.000 NB-CU-Omu2-Omu2 0.000 0.000 0.000 CR-NB-CU-Omu2 0.000 0.000 0.000 CR-CV-NB-CU 0.000 0.000 0.000 CU-Omu2-Omu2-CU 0.000 0.000 0.000 CU-Omu2-CU-Omu2 0.000 0.000 0.000 Omu2-CU-Omu2-CU 0.000 0.000 0.000 nc-cd-ss-c3 2 2.200 180.000 2.000 same as X -c2-ss-X , penalty score=232.0 na-cd-ss-c3 2 2.200 180.000 2.000 same as X -c2-ss-X , penalty score=232.0 IMPROPER c3-cd-cc-nc 1.1 180.0 2.0 Using the default value cc-h4-cd-na 1.1 180.0 2.0 Same as X -X -ca-ha, penalty score= 67.2 (use general term)) na-nc-cd-ss 1.1 180.0 2.0 Using the default value cd-cd-na-hn 1.1 180.0 2.0 Using the default value NONBONDED Omu2 1.661 0.2100 CU 1.600 0.1000