Merge pull request #758 from mkanski/ci-ReaxFF (bf48f3e2) · Commits · 郑智淋 / lammps

examples/reax/ci-reaxFF/CH4.dat

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examples/reax/ci-reaxFF/ci-reaxFF_ZBL.dat

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examples/reax/ci-reaxFF/control

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		tabulate_long_range 30000

examples/reax/ci-reaxFF/ffield.ci-reax.CH

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		DATE: 2017-11-20 CONTRIBUTOR: Michal Kanski michal.kanski@uj.edu.pl CITATION: Michal Kanski, Dawid Maciazek, Zbigniew Postawa, Adri C.T. van Duin, Chowdhury Ashraf, and Barbara J. Garrison Development of a Charge-Implicit ReaxFF Potential for Hydrocarbon Systems, J. Phys. Chem. Lett., 2018, 9, pp 359–363, DOI: 10.1021/acs.jpclett.7b03155
		39 ! Number of general parameters
		50.0000 !p(boc1)
		9.5469 !p(boc2)
		26.5405 !p(coa2)
		1.5105 !p(trip4)
		6.6630 !p(trip3)
		70.0000 !kc2
		1.0588 !p(ovun6)
		4.6000 !p(trip2)
		12.1176 !p(ovun7)
		13.3056 !p(ovun8)
		-70.1292 !p(trip1)
		0.0000 !Lower Taper-radius (swa)
		7.0000 !Upper Taper-radius (swb)
		0.0000 !not used
		33.8667 !p(val7)
		6.0891 !p(lp1)
		1.0563 !p(val9)
		2.0384 !p(val10)
		6.1431 !not used
		6.9290 !p(pen2)
		0.3989 !p(pen3)
		3.9954 !p(pen4)
		0.0000 !not used
		5.7796 !p(tor2)
		10.0000 !p(tor3)
		1.9487 !p(tor4)
		0.0000 !not used
		2.1645 !p(cot2)
		1.5591 !p(vdW1)
		0.1000 !Cutoff for bond order*100 (cutoff)
		2.1365 !p(coa4)
		0.6991 !p(ovun4)
		50.0000 !p(ovun3)
		1.8512 !p(val8)
		0.0000 !not used
		0.0000 !not used
		0.0000 !not used
		0.0000 !not used
		2.6962 !p(coa3)
		2 ! Nr of atoms; atomID;ro(sigma); Val;atom mass;Rvdw;Dij;gamma
		alfa;gamma(w);Val(angle);p(ovun5);n.u.;chiEEM;etaEEM;n.u.
		ro(pipi);p(lp2);Heat increment;p(boc4);p(boc3);p(boc5),n.u.;n.u.
		p(ovun2);p(val3);n.u.;Val(boc);p(val5);n.u.;n.u.;n.u.
		C 1.5807 4.0000 12.0000 2.1339 0.2705 0.9000 1.3561 4.0000
		7.0578 2.2030 4.0000 33.2433 79.5548 1.0000 7.0000 0.0000
		1.2857 0.0000 199.0303 25.5946 34.7987 33.8858 0.8563 0.0000
		-3.2763 4.0000 1.0564 4.0000 1.1829 1.8737 0.9340 10.7610
		H 0.8431 1.0000 1.0080 1.7993 0.0531 1.0206 -0.1000 1.0000
		5.1365 2.3597 1.0000 0.0000 121.1250 1.0000 7.0000 1.0000
		-0.1000 0.0000 62.4879 1.7831 10.0956 1.5343 1.0698 0.0000
		-39.1433 2.0000 1.0338 1.0000 1.4937 1.4730 0.2395 9.1813
		3 ! Nr of bonds; at1;at2;De(sigma);De(pi);De(pipi);p(be1);p(b
		p(be2);p(bo3);p(bo4);n.u.;p(bo1);p(bo2)
		1 1 143.8966 78.5316 96.1991 -0.6337 -1.0884 1.0000 19.6513 0.4644
		1.0466 -0.6287 8.3354 1.0000 -0.1410 7.4059 1.0000 0.0000
		1 2 142.2786 0.0000 0.0000 -0.7910 0.0000 1.0000 7.6804 0.6354
		8.9091 1.0000 0.0000 1.0000 -0.1759 9.1526 0.0000 0.0000
		2 2 166.9928 0.0000 0.0000 -0.2894 0.0000 1.0000 9.0000 0.7986
		22.4216 1.0000 0.0000 1.0000 -0.1025 5.0250 0.0000 0.0000
		1 ! Nr of off-diagonal terms. at1;at2;Dij;RvdW;alfa;ro(sigma);r
		1 2 0.0384 1.4571 8.0036 1.4872 -1.0000 -1.0000
		6 ! Nr of angles. at1;at2;at3;Thetao,o;p(val1);p(val2);p(coa1);
		1 1 1 66.9930 26.8666 1.3549 -0.9012 4.6851 18.8775 1.8087
		1 1 2 65.9137 8.8776 9.1600 0.0000 0.3144 0.0000 4.3449
		2 1 2 70.6653 32.2568 1.7885 0.0000 2.1528 0.0000 9.9760
		1 2 2 0.0000 40.0000 1.0000 0.0000 3.2849 0.0000 9.0719
		1 2 1 0.0000 33.4427 5.0679 0.0000 1.1188 0.0000 10.0000
		2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400
		6 ! Nr of torsions. at1;at2;at3;at4;;V1;V2;V3;p(tor1);p(cot1);n
		1 1 1 1 0.0500 17.1779 0.1145 -3.7630 -1.4900 0.0000 0.0000
		1 1 1 2 -0.4619 27.8830 0.2611 -3.8205 -2.0485 0.0000 0.0000
		2 1 1 2 0.1629 22.7282 0.3893 -2.9569 -7.8729 0.0000 0.0000
		0 1 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
		0 2 2 0 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
		0 1 1 0 0.0000 50.0000 0.3000 -4.0000 -2.0000 0.0000 0.0000
		0 ! Nr of hydrogen bonds. at1;at2;at3;r(hb);p(hb1);p(hb2);p(hb3

examples/reax/ci-reaxFF/input.in

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		#ci-reax potential for CH systems with tabulated ZBL correction
		atom_style charge
		units real

		read_data CH4.dat

		pair_style hybrid/overlay reax/c control checkqeq no table linear 11000
		pair_coeff * * reax/c ffield.ci-reax.CH C H
		pair_coeff 1 1 table ci-reaxFF_ZBL.dat CC_cireaxFF
		pair_coeff 1 2 table ci-reaxFF_ZBL.dat CH_cireaxFF
		pair_coeff 2 2 table ci-reaxFF_ZBL.dat HH_cireaxFF

		timestep 0.25
		fix 1 all nve
		fix 2 all temp/berendsen 500.0 500.0 100.0

		#dump 1 all atom 30 dump.ci-reax.lammpstrj

		run 3000

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