mmff94.prm

化学图形处理软件

*                   Appendix B. MMFF94 Parameter Files
*                   ----------------------------------
*
* Supplementary Material for: "Merck Molecular Force Field. I. Basis,
* Form, Scope, Parameterization, and Performance of MMFF94," T. A. Halgren, 
* J. Comput. Chem., 17, 490-519 (1996).
*
==============================================================================
*
*
*          Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
*                         All Rights Reserved
*
*


	TypeID  Element	Formal	AtomNr.	Mass  
==============================================================================
atom	C	C	4	6	12.000	'alkylcarbon,sp3'
atom	Csp2	C	3	6	12.000	'vinylic-generic-carbon,sp2'
atom	C=	C	3	6	12.000	'sp2carbon-N,O,P,S'
atom	Csp	C	2	6	12.000	'acetylenic-allenic=c=-carbon'
atom	CO2M	C	3	6	12.000	'thio)carboxylateanioncarbon'
atom	CNN+	C	2	6	12.000	'Cin+N=C-Nresonancestructures'
atom	C%	C	2	6	12.000	'isonitrile-carbon'
atom	CIM+	C	3	6	12.000	'carbon-in-N-C-N-imidazoleiumion'
atom	CR4R	C	4	6	12.000	'sp3C-4-memberedrings'
atom	CR3R	C	4	6	12.000	'sp3-C-3-memberedrings'
atom	CE4R	C	3	6	12.000	'olefinic-carbon-4-memberedrings'
atom	Car	C	3	6	12.000	'carbon-benzene/pyrole(aromatic)'
atom	C5A	C	4	6	12.000	'Calpha-5-memberedheteroaromaticring'
atom	C5B	C	4	6	12.000	'Cbeta-5-memberedheteroaromaticring'
atom	C5	C	4	6	12.000	'general-carbon-5-memberedheteroaromaticring'
atom	HC	H	1	1	1.008	'H-attached-C/Si'
atom	HO	H	1	1	1.008	'generalH-O'
atom	HN	H	1	1	1.008	'generalH-N'
atom	HOCO	H	1	1	1.008	'H-carboxylicacids/HOP'	
atom	HN=C	H	1	1	1.008	'H-azoandimine'
atom	HN2	H	1	1	1.008	'H-general-sp2N'
atom	HOCC	H	1	1	1.008	'H-O-enols/phenols'
atom	HOH	H	1	1	1.008	'H-water'
atom	HOS	H	1	1	1.008	'H-O-attached-S'
atom	HN+	H	1	1	1.008	'H-anyN+'
atom	HO+	H	1	1	1.008	'H-O+'
atom	HO=+	H	1	1	1.008	'H-oxeniumO'
atom	HP	H	1	1	1.008	'H-S/P'
atom	O	O	4	8	15.995	'O-alcohol/ether'
atom	O=	O	1	8	15.995	'O-doublebonded'
atom	OX	O	1	8	15.995	'O-terminal(oxides)'
atom	OM	O	1	8	15.995	'O-terminal,negativelycharged'
atom	O+	O	2	8	15.995	'oxonium(positivelycharged)triccordO'
atom	O=+	O	1	8	15.995	'oxenium(positivelycharged)dicoordO'	
atom	OH2	O	4	8	15.995	'O-water'
atom	Oar	O	3	8	15.995	'O-furan(aromatic)'
atom	N	N	4	7	14.003	'N-aliphaticamines'
atom	N=C	N	3	7	14.003	'N-imines'
atom	NC=C	N	4	7	14.003	'conjugatedN-C'
atom	NSP	N	2	7	14.003	'spN-triplebonded)'
atom	=N=	N	2	7	14.003	'N-C=N=N/N=N=N'
atom	NAZT	N	2	7	14.003	'N-terminal-azido/diazogroup'
atom	N+	N	4	7	14.003	'sp3N+'
atom	N2OX	N	3	7	14.003	'sp2N-oxideN'
atom	N3OX	N	4	7	14.003	'sp3N-oxideN'
atom	NC#N	N	3	7	14.003	'N-attachted:cyanogroup'
atom	NO3	N	3	7	14.003	'N-nitro/nitrate'
atom	N=O	N	2	7	14.003	'N-nitroso'
atom	NC=O	N	3	7	14.003	'N-amides'
atom	NSO	N	2	7	14.003	'N-divalenInstatmonovalentO-SO2'
atom	N+=	N	3	7	14.003	'N+-doublebonded(e.g.,iminium)'
atom	NCN+	N	2	7	14.003	'N-+N=C-N-resonancestructures(FC=1/2)'
atom	NGD+	N	2	7	14.003	'N-guanidinium(FC=1/3)'
atom	NR%	N	2	7	14.003	'N-isonitrile(FC=0)/diazo(FC=1)'
atom	NM	N	3	7	14.003	'N-deprotonatedsulfoanamide(FC=-1)'
atom	N5M	N	4	7	14.003	'N-negcharged(e.g.,intri-ortetrazoleanion)'
atom	NPYD	N	3	7	14.003	'N-pyridine(aromatic)'
atom	NPYL	N	3	7	14.003	'N-pyrole(aromatic)'
atom	NPD+	N	3	7	14.003	'N-pyridinium(FC=1)(aromatic)'
atom	N5A	N	4	7	14.003	'N-aromatic5ringalpha-N:,O:,S:'
atom	N5B	N	3	7	14.003	'N-aromatic5ringbeta-N:,O:,S:'
atom	NPOX	N	4	7	14.003	'N-pyridine-oxide(aromatic)'
atom	N5OX	N	4	7	14.003	'N-oxide5-ring(aromatic)'
atom	N5+	N	4	7	14.003	'N5-positive/N5A/N5Bnitrogen(FC=1)(aromatic)'
atom	N5	N	4	7	14.003	'N-general5-memberedheterocyclicring(aromatic)'
atom	S	S	2	16	31.972	'S-thioethers/mercaptans'
atom	S=C	S	1	16	31.972	'S-terminaldoublybondedtoC'
atom	>SN	S	3	16	31.972	'S-sulfoxides'
atom	SO2	S	4	16	31.972	'S-sulfones/sulfates'
atom	SX	S	1	16	31.972	'S-terminal(FC=-1)'
atom	SO2M	S	4	16	31.972	'S-negativelycharged(thio)sulfinategroup'
atom	=SO	S	3	16	31.972	'S-sylfinyl(C=S=O)'
atom	Sthi	S	3	16	31.972	'S-thiophene(aromatic)'
atom	PTET	P	4	15	30.994	'P-tetracoordinated'
atom	P	P	3	15	30.994	'P-tricoordinated'
atom	-P=C	P	3	15	30.994	'P-doublybondedtoC'
atom	F	F	1	9	18.998	'fluorine'
atom	CL	Cl	1	17	34.969	'chlorine'
atom	BR	Br	1	35	78.918	'bromine'
atom	I	I	1	53	126.900	'iodine'
atom	SI	Si	4	16	31.972	'silicon'
atom	CL04	Cl	4	17	34.969	'Cl-perchlorateanion(CLO4-)'
atom	FE+2	Fe	0	26	55.847	'iron+2cation'
atom	FE+3	Fe0	0	26	55.847	'iron+3cation'
atom	F-	F	0	9	18.998	'fluorideanion'
atom	CL-	Cl	0	17	34.969	'chlorideanion'
atom	BR-	Br	0	35	78.918	'bromideanion'
atom	LI+	Li	0	3	6.941	'lithiumcation'
atom	NA+	Na	0	11	22.989	'sodiumcation'
atom	K+	K	0	19	39.098	'potassiumcation'
atom	ZN+2	Zn	0	30	65.390	'dipositivezinc'
atom	CA+2	Ca	0	20	40.078	'dipositivecalcium'
atom	CU+1	Cu	0	29	63.546	'monopositivecopper'
atom	CU+2	Cu	0	29	63.546	'dipositivecopper'
atom	MG+2	Mg	0	12	24.301	'dipositivemagnesiumcation'


* MMFFBOND.PAR: This file supplies parameters for bond-stretching 
*                 interactions.
*
*           Copyright (c) Merck and Co., Inc., 1994, 1995, 1996
*                           All Rights Reserved
*
* MMFF BOND PARAMETERS- Rev: 26-OCT-94  Source: MMFF94
* C94  = CORE MMFF94 parameter - obtained from ab initio data
* X94  = EXTD MMFF94 parameter - fit to additional ab initio data
* E94  = r0 from fit to X-ray data, kb from empirical rule
* kb vlaues are calculated from the multipling factors in mmff94 EBij
* kb1=143.9325*kbij/2 kb2=143.9325*(kbij/2)*cs kb3=143.9325*(kbij/2)*(7/12)*cs*cs
* bci bon increment factors from 
* 14. MMFFCHG.PAR: This file supplies bond-charge-increment parameters used to
*                  construct MMFF94 partial atomic charges.

	code	 types		r0	kb1	kb2	kb3    	  bci
==============================================================================
bond	0	C	C	1.508	306.432	-612.865	715.009	0.0000
bond	0	C	Csp2	1.482	326.655	-653.310	762.195	-0.1382
bond	0	C	C=	1.492	301.539	-603.077	703.590	-0.0610
bond	0	C	Csp	1.459	338.745	-677.490	790.405	-0.2000
bond	0	C	HC	1.093	342.991	-685.982	800.313	 0.0000
bond	0	C	O	1.451	365.876	-731.753	853.712	-0.2700
bond	0	C	N=C	1.458	342.775	-685.550	799.809	-0.2460
bond	0	C	NC=O	1.436	335.651	-671.301	783.185	-0.3001
bond	0	C	F	1.360	432.589	-865.178	009.375	-0.3400
bond	0	C	CL	1.773	214.028	-428.055	499.398	-0.2900
bond	0	C	BR	1.949	182.003	-364.005	424.673	-0.2300
bond	0	C	I	2.090	122.774	-245.549	286.474	-0.1900
bond	0	C	S	1.805	208.198	-416.397	485.796	-0.2300
bond	0	C	>SN	1.813	204.456	-408.912	477.064	-0.1935
bond	0	C	SO2	1.772	234.466	-468.932	547.087	-0.1052
bond	0	C	SI	1.830	206.255	-412.511	481.262	 0.0805
bond	0	C	CR4R	1.504	334.643	-669.286	780.834	 0.0000
bond	0	C	CR3R	1.482	308.447	-616.895	719.710	-0.0950
bond	0	C	PTET	1.810	214.459	-428.919	500.405	 0.0000
bond	0	C	P	1.830	200.786	-401.572	468.500	-0.1669
bond	0	C	N+	1.480	276.638	-553.277	645.489	-0.5030
bond	0	C	OM	1.307	569.613	1139.226	329.097	-0.4274
bond	0	C	Car	1.486	356.737	-713.473	832.386	-0.1435
bond	0	C	NPYL	1.445	440.002	-880.003	026.671	-0.2556
bond	0	C	NC=C	1.446	354.218	-708.436	826.508	-0.3691
bond	0	C	CO2M	1.510	275.631	-551.261	643.138	 0.1060
bond	0	C	NC#N	1.472	285.778	-571.556	666.815	-0.3557
bond	0	C	NO3	1.480	276.638	-553.277	645.489	-0.2402
bond	0	C	N=O	1.482	274.407	-548.815	640.284	-0.3332
bond	0	C	N+=	1.461	307.080	-614.160	716.520	-0.3461
bond	0	C	NCN+	1.454	334.355	-668.710	780.162	-0.4895
bond	0	C	NGD+	1.453	299.811	-599.623	699.560	-0.3276
bond	0	C	CNN+	1.461	336.010	-672.021	784.024	-0.1050
bond	0	C	NPD+	1.451	311.542	-623.084	726.931	-0.4880
bond	0	C	NR%	1.424	348.676	-697.353	813.578	-0.2657
bond	0	C	NM	1.444	320.682	-641.363	748.257	-0.2000
bond	0	C	C5A	1.471	322.481	-644.962	752.455	-0.1800
bond	0	C	C5B	1.469	325.144	-650.287	758.668	-0.1810
bond	0	C	N2OX	1.459	301.395	-602.789	703.254	-0.0990
bond	0	C	N3OX	1.479	303.482	-606.963	708.124	-0.2560
bond	0	C	SX	1.801	212.732	-425.464	496.375	-0.5500
bond	0	C	SO2M	1.839	187.688	-375.376	437.939	-0.0877
bond	0	C	-P=C	1.858	183.298	-366.596	427.695	-0.2550
bond	0	C	C5	1.465	330.541	-661.082	771.262	-0.1680
bond	0	C	CIM+	1.477	314.708	-629.417	734.320	-0.1440
bond	0	C	N5+	1.441	324.712	-649.423	757.661	-0.5140
bond	0	Csp2	Csp2	1.333	684.039	1368.078	596.091	 0.0000
bond	1	Csp2	Csp2	1.430	382.141	-764.282	891.662	 0.0000
bond	1	Csp2	C=	1.468	328.526	-657.052	766.561	-0.0144
bond	0	Csp2	Csp	1.297	686.414	1372.828	601.633	-0.0650
bond	1	Csp2	Csp	1.415	407.113	-814.226	949.931	-0.0650
bond	0	Csp2	HC	1.083	372.066	-744.131	868.153	 0.1500
bond	0	Csp2	O	1.373	397.254	-794.507	926.925	-0.0767
bond	1	Csp2	N=C	1.360	459.505	-919.009	072.177	-0.1710
bond	0	Csp2	NC=O	1.362	455.474	-910.949	062.774	-0.1090
bond	0	Csp2	F	1.350	452.164	-904.328	055.049	-0.1495
bond	0	Csp2	CL	1.720	243.966	-487.931	569.253	-0.1400
bond	0	Csp2	BR	1.854	245.621	-491.242	573.115	-0.1100
bond	0	Csp2	I	2.025	148.394	-296.789	346.254	-0.0900
bond	0	Csp2	S	1.720	280.381	-560.761	654.221	-0.1010
bond	0	Csp2	>SN	1.773	233.674	-467.349	545.240	-0.0560
bond	0	Csp2	SO2	1.728	272.680	-545.360	636.254	 0.0170
bond	0	Csp2	SI	1.811	219.641	-439.282	512.496	 0.2290
bond	0	Csp2	CR4R	1.465	330.541	-661.082	771.262	 0.1160
bond	0	Csp2	CR3R	1.448	354.506	-709.011	827.180	 0.0400
bond	0	Csp2	PTET	1.742	269.873	-539.747	629.705	 0.1470
bond	0	Csp2	CE4R	1.331	587.676	1175.353	371.245	-0.0310
bond	0	Csp2	N+	1.407	374.728	-749.457	874.366	-0.3560
bond	0	Csp2	OM	1.250	744.347	1488.694	736.809	-0.3500
bond	1	Csp2	Car	1.449	360.335	-720.670	840.782	 0.0284
bond	1	Csp2	NPYL	1.368	443.600	-887.200	035.067	 0.0310
bond	0	Csp2	NC=C	1.370	439.714	-879.428	025.999	-0.1000
bond	*	Csp2	CO2M	1.505	269.586	-539.171	629.033	 0.2500
bond	0	Csp2	NC#N	1.420	354.650	-709.299	827.516	-0.1910
bond	*	Csp2	NO3	1.430	340.041	-680.081	793.428	-0.2044
bond	0	Csp2	N=O	1.325	537.300	1074.600	253.700	-0.2940
bond	0	Csp2	NCN+	1.368	443.600	-887.200	035.067	-0.3410
bond	0	Csp2	NGD+	1.365	449.501	-899.002	048.836	-0.3030
bond	0	Csp2	NM	1.336	511.320	1022.640	193.080	-0.0500
bond	1	Csp2	C5A	1.400	433.956	-867.913	012.565	-0.0450
bond	1	Csp2	C5B	1.411	414.094	-828.188	966.219	-0.0460
bond	1	Csp2	N2OX	1.432	337.162	-674.324	786.711	 0.0360
bond	0	Csp2	SX	1.700	300.747	-601.494	701.743	-0.4500
bond	1	Csp2	N5+	1.361	457.489	-914.979	067.475	-0.3790
bond	1	C=	C=	1.489	317.947	-635.894	741.876	 0.0000
bond	1	C=	Csp	1.438	369.547	-739.093	862.276	-0.1050
bond	0	C=	HC	1.101	334.643	-669.286	780.834	 0.0600
bond	0	C=	O	1.355	417.476	-834.952	974.111	-0.1500
bond	0	C=	O=	1.222	931.963	1863.926	174.580	-0.5700
bond	0	C=	N=C	1.290	725.204	1450.408	692.142	-0.4500
bond	1	C=	N=C	1.364	451.444	-902.889	053.370	-0.2110
bond	0	C=	NC=O	1.369	419.491	-838.983	978.813	-0.0600
bond	0	C=	F	1.340	472.818	-945.637	103.243	-0.2220
bond	0	C=	CL	1.715	248.212	-496.423	579.160	-0.2090
bond	0	C=	S	1.748	254.473	-508.945	593.770	-0.1410
bond	0	C=	S=C	1.665	340.760	-681.520	795.107	-0.3800
bond	0	C=	>SN	1.808	207.839	-415.677	484.957	-0.0960
bond	0	C=	SO2	1.760	244.253	-488.507	569.925	-0.0230
bond	0	C=	CR4R	1.530	237.345	-474.689	553.804	 0.0530
bond	0	C=	CR3R	1.465	330.541	-661.082	771.262	 0.0000
bond	0	C=	PTET	1.792	227.701	-455.402	531.303	 0.1070
bond	1	C=	CE4R	1.471	322.481	-644.962	752.455	-0.0710
bond	0	C=	OM	1.237	792.492	1584.985	849.149	-0.3610
bond	1	C=	Car	1.457	322.985	-645.969	753.631	 0.0862
bond	1	C=	NPYL	1.375	430.214	-860.428	003.833	-0.0090
bond	0	C=	NC=C	1.370	439.714	-879.428	025.999	-0.0500
bond	*	C=	CO2M	1.482	308.447	-616.895	719.710	 0.1470
bond	0	C=	NC#N	1.420	354.650	-709.299	827.516	-0.2363
bond	*	C=	NO3	1.440	326.079	-652.158	760.851	-0.1650
bond	0	C=	NSO	1.398	389.481	-778.963	908.790	-0.4300
bond	0	C=	O=+	1.290	616.175	1232.350	437.742	-0.9500
bond	0	C=	=N=	1.320	549.606	1099.213	282.415	-0.0134
bond	0	C=	N+=	1.280	743.627	1487.255	735.130	-0.4000
bond	1	C=	N+=	1.563	199.418	-398.837	465.310	-0.3290
bond	0	C=	NCN+	1.422	351.627	-703.254	820.463	-0.3810
bond	0	C=	NGD+	1.421	353.138	-706.277	823.990	-0.3430
bond	1	C=	CNN+	1.422	395.239	-790.477	922.224	-0.0100
bond	1	C=	NPD+	1.409	371.562	-743.123	866.977	-0.3930
bond	0	C=	NM	1.322	544.641	1089.281	270.828	-0.0300
bond	1	C=	C5A	1.423	393.511	-787.023	918.193	-0.0850
bond	1	C=	C5B	1.431	380.558	-761.115	887.968	-0.0860
bond	0	C=	N2OX	1.304	591.347	1182.693	379.809	-0.0040
bond	0	C=	=SO	1.639	374.512	-749.025	873.862	-0.3190
bond	0	C=	-P=C	1.710	301.611	-603.221	703.758	-0.2474
bond	1	C=	C5	1.413	410.567	-821.135	957.991	-0.0730
bond	1	C=	CIM+	1.375	483.541	-967.082	128.263	-0.0490
bond	0	Csp	Csp	1.200	094.319	2188.638	553.411	 0.0000
bond	0	Csp	HC	1.065	412.079	-824.157	961.517	 0.1770
bond	0	Csp	O	1.328	517.653	1035.306	207.858	-0.0430
bond	0	Csp	O=	1.176	073.449	2146.897	504.713	-0.4870
bond	0	Csp	N=C	1.172	121.882	2243.764	617.724	-0.3000
bond	1	Csp	N=C	1.338	506.714	1013.429	182.334	-0.1060
bond	0	Csp	NC=O	1.345	491.098	-982.195	145.895	-0.0440
bond	0	Csp	S	1.690	311.614	-623.228	727.099	-0.0360
bond	0	Csp	CR4R	1.436	372.641	-745.282	869.496	 0.1810
bond	0	Csp	CR3R	1.426	388.618	-777.236	906.775	 0.1050
bond	0	Csp	CE4R	1.282	735.999	1471.998	717.331	 0.0340
bond	1	Csp	Car	1.424	391.856	-783.712	914.331	 0.0730
bond	0	Csp	NSP	1.160	193.344	2386.689	784.470	-0.5571
bond	0	Csp	NC#N	1.341	499.950	-999.899	166.549	-0.1260
bond	1	Csp	C5A	1.416	405.386	-810.772	945.900	 0.0200
bond	1	Csp	C5B	1.422	395.239	-790.477	922.224	 0.0190
bond	0	HC	SI	1.485	162.212	-324.424	378.494	 0.2000
bond	0	HC	CR4R	1.093	349.180	-698.360	814.754	 0.0000
bond	0	HC	CR3R	1.082	373.577	-747.154	871.679	-0.1000
bond	0	HC	CE4R	1.086	372.497	-744.995	869.160	-0.1500
bond	0	HC	Car	1.084	381.853	-763.706	890.990	-0.1500
bond	0	HC	CO2M	1.144	234.322	-468.644	546.752	 0.2203
bond	0	HC	CNN+	1.076	405.386	-810.772	945.900	-0.1500
bond	0	HC	C5A	1.080	398.045	-796.091	928.772	-0.1500