mm2.prm

化学图形处理软件

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		##	MM2 Force Field Definition	##	
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ForceFieldDefinition 	
forcefield MM2-1991-Pseudo	
changed by cho for cdk to fit non defined atomtypes:	
new 	:angle	2	2	4	0.500	118.000	0.000	0.000	
from:angle 	2	2	9	0.500	118.000	0.000	0.000	

from:angle 	1	4	10	0.325	180.000	0.000	0.000	
new 	:angle	2	4	10	0.325	180.000	0.000	0.000	

from:angle 	1	4	10	0.325	180.000	0.000	0.000	
new 	:angle	10	10	1	0.325	180.000	0.000	0.000	

from:angle 	1	4	10	0.325	180.000	0.000	0.000	
new 	:angle	10	10	2	0.325	180.000	0.000	0.000	

>bondunit 	71.94	
>bond-cubic 	-2.0	
>bond-quartic 	1.25	!!keeps_Ebond_positive;not_in_"real"_MM2	
>angleunit 	0.02191418	
>angle-sextic 	0.00000007	
>strbndunit 	2.51118	
>mm2-strbnd 	
>opbendunit 	0.02191418	
>torsionunit 	0.5	
>vdwtype 	BUCKINGHAM	
>radiusrule 	ARITHMETIC	
>radiustype 	R-MIN	
>radiussize 	RADIUS	
>epsilonrule 	GEOMETRIC	
>a-expterm 	290000.0	
>b-expterm 	12.5	
>c-expterm 	2.25	
>vdw-14-scale 	1.0	
>chg-14-scale 	1.0	
>dielectric 	1.5	


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		##				##	
		##	Literature References	##	
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'N.  L. Allinger, "Conformational Analysis. 130. MM2. A Hydrocarbon Force  Field Utilizing V1 and V2 Torsional Terms", J. Am. Chem. Soc., 99,  8127-8134 (1977)'

'J.  T. Sprague, J. C. Tai, Y. Yuh and N. L. Allinger, "The MMP2 Calculational  Method", J. Comput. Chem., 8, 581-603 (1987)' 

'N.  L. Allinger, R. A. Kok and M. R. Imam, "Hydrogen Bonding in MM2",J.  Comput. Chem., 9, 591-595 (1988)' 

'this  parameter set is from tinker http://dasher.wustl.edu/tinker/'


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		##	Atom Type Definitions	##	
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	 ID	Root	description     AtomNr.  mass    Formal
#----	-------	-------	--------------- ------ -------- ----------
atom 	C	C	CSP3ALKANE	6	12.000	4	
atom 	Csp2	C	CSP2ALKENE	6	12.000	3	
atom 	C=	C	CSP2CARBONYL	6	12.000	3	
atom 	Csp	C	CSPALKYNE	6	12.000	2	
atom 	HC	H	NONPOLARHYDROGEN	1	1.008	1	
atom 	O	O	-O-ETHER	8	15.995	4	
atom 	O=	O	=OCARBONYL	8	15.995	1	
atom 	N	N	NSP3	7	14.003	4	
atom 	Nsp2	N	NSP2AMIDE	7	14.003	3	
atom 	Nsp	N	NSP	7	14.003	1	
atom 	F	F	FLUORIDE	9	18.998	1	
atom 	CL	Cl	CHLORIDE	17	34.969	1	
atom 	BR	Br	BROMIDE	35	78.918	1	
atom 	I	I	IODIDE	53	126.900	1	
atom 	S	S	-S-SULFIDE	16	31.972	2	
atom 	S+	S	>S+SULFONIUM	16	31.972	2	
atom 	>SN	S	>S=OSULFOXIDE	16	31.972	3	
atom 	SO2	S	>SO2SULFONE	16	31.972	4	
atom 	SI	Si	SILANE	14	27.977	4	
atom 	LP	Lp	LONEPAIR	0	0.000	1	
atom 	HO	H	-OHALCOHOL	1	1.008	1	
atom 	CR3R	C	CYCLOPROPANE	6	12.000	4	
atom 	HN	H	NHAMINE	1	1.008	1	
atom 	HOCO	H	COOHCARBOXYL	1	1.008	1	
atom 	P	P	>P-PHOSPHINE	15	30.994	3	
atom 	B	B	>B-TRIGONAL	5	11.009	3	
atom 	BTET	B	>B<TETRAHEDRAL	5	11.009	4	
atom 	HN2	H	-HAMIDE,ENOL	1	1.008	1	
atom 	C.	C	CARBONRADICAL	6	12.000	3	
atom 	C+	C	CARBONIUMION	6	12.000	3	
atom 	GE	Ge	GERMANIUM	32	73.922	2	
atom 	SN	Sn	TIN	50	117.902	2	
atom 	PB	Pb	LEAD(IV)	82	207.977	4	
atom 	SE	Se	SELENIUM	34	79.917	2	
atom 	TE	Te	TELLURIUM	52	129.907	2	
atom 	D	D	DEUTERIUM	1	2.014	1	
atom 	NPYD	N	-N=AZO,PYRIDINE	7	14.003	3	
atom 	CE3R	C	CSP2CYCLOPROPENE	6	12.000	3	
atom 	N+	N	NSP3AMMONIUM	7	14.003	4	
atom 	NPYL	N	NSP2PYRROLE	7	14.003	3	
atom 	Oar	O	OSP2FURAN	8	15.995	3	
atom 	Sthi	S	SSP2THIOPHENE	16	31.972	2	
atom 	N2OX	N	-N=N-OAZOXY	7	14.003	2	
atom 	HS	H	-SHTHIOL	1	1.008	1	
atom 	=N=	N	AZIDE(CENTER-N)	7	14.003	2	
atom 	NO3	N	NO2NITRO	7	14.003	3	
atom 	OM	O	CARBOXYLATE	8	15.995	1	
atom 	HN+	H	AMMONIUM	1	1.008	1	
atom 	OR	O	EPOXY	8	15.995	4	
atom 	Car	C	BENZENE	6	12.000	3	
atom 	HE	He	HELIUM	2	4.003	0	
atom 	NE	Ne	NEON	10	20.179	0	
atom 	AR	Ar	ARGON	18	39.948	0	
atom 	KR	Kr	KRYPTON	36	83.800	0	
atom 	XE	Xe	XENON	54	131.300	0	
atom 	MG	Mg	MAGNESIUM	12	24.301	0	
atom 	PTET	P	PHOSPHORUS(V)	15	30.994	4	
atom 	FE+2	Fe	IRON(II)	26	55.847	0	
atom 	FE+3	Fe	IRON(III)	26	55.847	0	
atom 	NI+2	Ni	NICKEL(II)	27	58.710	0	
atom 	NI+3	Ni	NICKEL(III)	27	58.710	0	
atom 	CO+2	Co	COBALT(II)	28	58.933	0	
atom 	CO+3	Co	COBALT(III)	28	58.933	0	
atom 	OX	O	AMINEOXIDE	8	15.995	1	
atom 	OK	O	KETONIUMOXYGEN	8	15.995	1	
atom 	C++	C	KETONIUMCARBON	6	12.000	2	
atom 	N=C	N	=N-IMINE,OXIME	7	14.003	3	
atom 	NPD+	N	=N(+)-PYRIDINIUM	7	14.003	3	
atom 	N+=	N	=N(+)-IMMINIUM	7	14.003	3	
atom 	N2OX	N	N-OHOXIME	7	14.003	3	


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		##					##	
		##	Van der	Waals Parameters	##	
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#code	T1	r	epsi
#----	---	----	------
vdw 	C	1.900	0.044	
vdw 	Csp2	1.940	0.044	
vdw 	C=	1.940	0.044	
vdw 	Csp	1.940	0.044	
vdw 	HC	1.500	0.047	0.915	
vdw 	O	1.740	0.050	
vdw 	O=	1.740	0.066	
vdw 	N	1.820	0.055	
vdw 	Nsp2	1.820	0.055	
vdw 	Nsp	1.820	0.055	
vdw 	F	1.650	0.078	
vdw 	CL	2.030	0.240	
vdw 	BR	2.180	0.320	
vdw 	I	2.320	0.424	
vdw 	S	2.110	0.202	
vdw 	S+	2.110	0.202	
vdw 	>SN	2.110	0.202	
vdw 	SO2	2.110	0.202	
vdw 	SI	2.250	0.140	
vdw 	LP	1.200	0.016	
vdw 	HO	0.950	0.036	
vdw 	CR3R	1.900	0.044	
vdw 	HN	1.050	0.034	
vdw 	HOCO	0.900	0.015	
vdw 	P	2.180	0.168	
vdw 	B	1.980	0.034	
vdw 	BTET	1.980	0.034	
vdw 	HN2	0.900	0.015	
vdw 	C.	1.940	0.044	
vdw 	C+	1.940	0.044	
vdw 	GE	2.400	0.200	
vdw 	SN	2.550	0.270	
vdw 	PB	2.700	0.340	
vdw 	SE	2.250	0.276	
vdw 	TE	2.400	0.368	
vdw 	D	1.497	0.047	0.915	
vdw 	NPYD	1.820	0.055	
vdw 	CE3R	1.940	0.044	
vdw 	N+	1.820	0.055	
vdw 	NPYL	1.820	0.055	
vdw 	Oar	1.740	0.050	
vdw 	Sthi	2.110	0.202	
vdw 	N2OX	1.820	0.055	
vdw 	HS	0.000	0.000	
vdw 	=N=	1.820	0.055	
vdw 	NO3	1.820	0.055	
vdw 	OM	1.740	0.050	
vdw 	HN+	0.900	0.015	
vdw 	OR	1.740	0.050	
vdw 	Car	1.940	0.044	
vdw 	HE	1.530	0.026	
vdw 	NE	1.600	0.090	
vdw 	AR	1.990	0.268	
vdw 	KR	2.150	0.358	
vdw 	XE	2.280	0.495	
vdw 	MG	2.200	0.015	
vdw 	PTET	2.200	0.168	
vdw 	FE+2	2.200	0.020	
vdw 	FE+3	2.200	0.020	
vdw 	NI+2	2.200	0.020	
vdw 	NI+3	2.200	0.020	
vdw 	CO+2	2.200	0.020	
vdw 	CO+3	2.200	0.020	
vdw 	OX	1.820	0.059	
vdw 	OK	1.740	0.066	
vdw 	C++	1.940	0.056	
vdw 	N=C	1.820	0.055	
vdw 	NPD+	1.820	0.055	
vdw 	N+=	1.820	0.055	
vdw 	N2OX	1.820	0.055


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		##					##	
		##	Van der Waals Pair Parameters	##	
		##					##	
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#code	T1	T2	r	 
#----	---	----	------	------
vdwpr 	C	HC	3.340	0.046	
vdwpr 	C	D	3.337	0.046	
vdwpr 	Csp2	HO	2.340	1.100	
vdwpr 	Csp2	HN	2.340	0.400	
vdwpr 	Csp2	HOCO	2.340	1.000	
vdwpr 	Csp2	HN2	2.340	1.000	
vdwpr 	O	HO	1.830	1.300	
vdwpr 	O	HN	1.830	0.600	
vdwpr 	O	HOCO	2.140	2.200	
vdwpr 	O	HN2	2.140	2.400	
vdwpr 	O=	HO	2.140	2.950	
vdwpr 	O=	HN	2.140	0.400	
vdwpr 	O=	HOCO	2.030	3.000	
vdwpr 	O=	HN2	2.030	3.000	
vdwpr 	N	HO	2.220	2.000	
vdwpr 	N	HN	2.220	0.400	
vdwpr 	N	HOCO	2.220	1.400	
vdwpr 	N	HN2	2.220	1.000	
vdwpr 	F	HO	2.050	0.800	
vdwpr 	F	HN	2.050	0.200	
vdwpr 	F	HOCO	2.050	0.600	
vdwpr 	F	HN2	2.050	0.400	
vdwpr 	CL	HO	2.430	3.600	
vdwpr 	CL	HN	2.430	0.200	
vdwpr 	CL	HOCO	2.430	0.600	
vdwpr 	CL	HN2	2.430	0.400	
vdwpr 	BR	HO	2.580	0.800	
vdwpr 	BR	HN	2.580	0.200	
vdwpr 	BR	HOCO	2.580	0.600	
vdwpr 	BR	HN2	2.580	0.400	
vdwpr 	I	HO	2.720	0.600	
vdwpr 	I	HN	2.720	0.400	
vdwpr 	I	HOCO	2.720	0.400	
vdwpr 	I	HN2	2.720	0.200	
vdwpr 	S	HO	2.510	0.400	
vdwpr 	S	HN	2.510	0.200	
vdwpr 	S	HOCO	2.510	0.400	
vdwpr 	S	HN2	2.510	0.200


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		##					##	
		##	Bond Stretching Parameters	##	
		##					##	
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#code	T1	T2	lo	 ks
#----	---	----	------	------
bond 	C	C	1.523	4.400
bond 	C	Csp2	1.497	4.400
bond 	C	C=	1.509	4.400
bond 	C	Csp	1.470	5.200
bond 	C	HC	1.113	4.600
bond 	C	O	1.402	5.360
bond 	C	N	1.438	5.100
bond 	C	Nsp2	1.437	3.520
bond 	C	F	1.392	5.100
bond 	C	CL	1.795	3.230
bond 	C	BR	1.949	2.300
bond 	C	I	2.149	2.200
bond 	C	S	1.815	3.213
bond 	C	S+	1.816	3.213
bond 	C	>SN	1.805	3.213
bond 	C	SO2	1.784	3.213
bond 	C	SI	1.880	2.970
bond 	C	CR3R	1.502	4.400
bond 	C	P	1.856	2.910
bond 	C	C.	1.497	4.400
bond 	C	GE	1.950	2.700
bond 	C	SN	2.147	2.124
bond 	C	PB	2.242	1.900
bond 	C	SE	1.948	2.680
bond 	C	TE	2.140	2.700
bond 	C	D	1.108	4.600
bond 	C	NPYD	1.470	3.950
bond 	C	CE3R	1.497	4.400
bond 	C	N+	1.499	5.100
bond 	C	Oar	1.414	5.360
bond 	C	N2OX	1.488	3.950
bond 	C	NO3	1.498	7.000
bond 	C	Car	1.497	4.400
bond 	C	OK	1.480	3.000