Commit 8e8151fe authored by sjplimp's avatar sjplimp
Browse files

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11355 f3b2605a-c512-4ea7-a41b-209d697bcdaa
parent e3cdc315
Loading
Loading
Loading
Loading
+18 −0
Original line number Diff line number Diff line
Disclaimer:  Using these force fields for systems they 
have not been explicitly trained against may produce
unrealistic results.  Please see the README file in 
each subdirectory for more detailed information.

Au/O

     The follow information is reproduced from
     "Keith, J. A.;  Fantauzzi, D.; Jacob, T.; 
     van Duin, A. C. T. Phys Rev B 2010, 81, 235404"

   - The force field optimization involved parameterization 
   of the fcc, bcc, ideal-hcp, sc, diamond, and a15 bulk phases of Au.  
   For these phases the ReaxFF force field gives good 
   agreement for the binding energy, volume of minimum 
   energy, and curvature of the binding well around the 
   minimum compared to the QM calculations used 
   for parameterization.
+976 −0

File added.

Preview size limit exceeded, changes collapsed.

+105 −0
Original line number Diff line number Diff line
Reactive MD-force field: Au-Au: Keith, J. A. et al. Phys Rev B 2010, 81, 235404; Joshi, K. et al., J. Mat. Chem 2010, 20, 10431-10437
 39       ! Number of general parameters                                        
   50.0000 !Overcoordination parameter                                          
    9.5469 !Overcoordination parameter                                          
   26.5405 !Valency angle conjugation parameter                                 
    1.7224 !Triple bond stabilisation parameter                                 
    6.8702 !Triple bond stabilisation parameter                                 
   60.4850 !C2-correction                                                       
    1.0588 !Undercoordination parameter                                         
    4.6000 !Triple bond stabilisation parameter                                 
   12.1176 !Undercoordination parameter                                         
   13.3056 !Undercoordination parameter                                         
  -60.5044 !Triple bond stabilization energy                                    
    0.0000 !Lower Taper-radius                                                  
   10.0000 !Upper Taper-radius                                                  
    2.8793 !Not used                                                            
   33.8667 !Valency undercoordination                                           
    6.0891 !Valency angle/lone pair parameter                                   
    1.0563 !Valency angle                                                       
    2.0384 !Valency angle parameter                                             
    6.1431 !Not used                                                            
    6.9290 !Double bond/angle parameter                                         
    0.3989 !Double bond/angle parameter: overcoord                              
    3.9954 !Double bond/angle parameter: overcoord                              
   -2.4837 !Not used                                                            
    5.7796 !Torsion/BO parameter                                                
   10.0000 !Torsion overcoordination                                            
    1.9487 !Torsion overcoordination                                            
   -1.2327 !Conjugation 0 (not used)                                            
    2.1645 !Conjugation                                                         
    1.5591 !vdWaals shielding                                                   
    0.1000 !Cutoff for bond order (*100)                                        
    2.1365 !Valency angle conjugation parameter                                 
    0.6991 !Overcoordination parameter                                          
   50.0000 !Overcoordination parameter                                          
    1.8512 !Valency/lone pair parameter                                         
    0.5000 !Not used                                                            
   20.0000 !Not used                                                            
    5.0000 !Molecular energy (not used)                                         
    0.0000 !Molecular energy (not used)                                         
    2.6962 !Valency angle conjugation parameter                                 
  3    ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;#            
            alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u.               
            cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u.                            
            ov/un;val1;n.u.;val3,vval4                                          
 H    0.8930   1.0000   1.0080   1.3550   0.0930   0.8203  -0.1000   1.0000     
      8.2230  33.2894   1.0000   0.0000 121.1250   3.7248   9.6093   1.0000     
     -0.1000   0.0000  61.6606   3.0408   2.4197   0.0003   1.0698   0.0000     
    -19.4571   4.2733   1.0338   1.0000   2.8793   0.0000   0.0000   0.0000     
 O    1.2450   2.0000  15.9990   2.3890   0.1000   1.0898   1.0548   6.0000     
      9.7300  13.8449   4.0000  37.5000 116.0768   8.5000   8.3122   2.0000     
      0.9049   0.4056  59.0626   3.5027   0.7640   0.0021   0.9745   0.0000     
     -3.5500   2.9000   1.0493   4.0000   2.9225   0.0000   0.0000   0.0000     
 Au   2.0074   1.0000 196.9665   2.1413   0.3730   0.9623  -1.0000   1.0000     
     12.1061   2.1635   1.0000   0.0000   0.0000   6.0000   5.6481   0.0000     
     -1.0000   0.0000  92.5070   6.2293   5.2294   0.1542   0.8563   0.0000     
    -24.8303   2.9867   1.0338   6.2998   2.5791   0.0000   0.0000   0.0000     
  6      ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6                  
                         pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr                   
  1  1 153.3934   0.0000   0.0000  -0.4600   0.0000   1.0000   6.0000   0.7300  
         6.2500   1.0000   0.0000   1.0000  -0.0790   6.0552   0.0000   0.0000  
  2  2 142.2858 145.0000  50.8293   0.2506  -0.1000   1.0000  29.7503   0.6051  
         0.3451  -0.1055   9.0000   1.0000  -0.1225   5.5000   1.0000   0.0000  
  1  2 160.0000   0.0000   0.0000  -0.5725   0.0000   1.0000   6.0000   0.5626  
         1.1150   1.0000   0.0000   0.0000  -0.0920   4.2790   0.0000   0.0000  
  1  3 100.1691   0.0000   0.0000  -0.2641   0.0000   1.0000   6.0000   0.1273  
         8.0163   1.0000   0.0000   1.0000  -0.1717   9.3297   0.0000   0.0000  
  2  3 120.1812   0.0000   0.0000  -0.0090  -0.2000   1.0000  16.0000   0.1884  
         0.0577  -0.2000  15.0000   1.0000  -0.1541   6.1034   1.0000   0.0000  
  3  3 142.6814   0.0000   0.0000  -0.0100  -0.2000   0.0000  16.0000   0.3663  
         0.2903  -0.2000  15.0000   1.0000  -0.1517   5.2066   0.0000   0.0000  
  3    ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2               
  1  2   0.0283   1.2885  10.9190   0.9215  -1.0000  -1.0000                    
  1  3   0.1644   1.3669  12.0930   1.7000  -1.0000  -1.0000                    
  2  3   0.1645   1.8867   9.8430   1.6576  -1.0000  -1.0000                    
 17    ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2;val(bo)                
  1  1  1   0.0000  27.9213   5.8635   0.0000   0.0000   0.0000   1.0400        
  2  2  2  80.7324  30.4554   0.9953   0.0000   1.6310  50.0000   1.0783        
  1  2  2  75.6935  50.0000   2.0000   0.0000   1.0000   0.0000   1.1680        
  1  2  1  85.8000   9.8453   2.2720   0.0000   2.8635   0.0000   1.5800        
  2  1  2   0.0000  15.0000   2.8900   0.0000   0.0000   0.0000   2.8774        
  1  1  2   0.0000   8.5744   3.0000   0.0000   0.0000   0.0000   1.0421        
  1  1  3   0.0000   1.0000   1.0000   0.0000   1.0001   0.0000   1.2500        
  1  3  1  90.0000  20.0000   1.0000   0.0000   1.0000   0.0000   1.2500        
  3  1  3   0.0000  10.0000   1.0000   0.0000   1.0000   0.0000   1.2500        
  1  3  3  80.0000  10.0000   1.0000   0.0000   1.0000   0.0000   1.2500        
  1  2  3  70.0000  10.0000   1.0000   0.0000   1.0500   0.0000   1.2500        
  2  1  3   0.0000   5.0000   2.0000   0.0000   1.0000   0.0000   1.2500        
  1  3  2  30.0000  10.0000   2.0000   0.0000   1.0000   0.0000   1.2500        
  2  2  3  80.3915  36.3302   1.5083   0.0000   1.0000   0.0000   1.5506        
  2  3  2  14.1302   7.6175   6.2730   0.0000   0.5000   0.0000   1.0917        
  3  2  3   0.1000   2.8512   8.0000   0.0000   0.5000   0.0000   1.0000        
  2  3  3   6.7044  15.5303   0.5696   0.0000   0.1000   0.0000   1.5220        
  9    ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n            
  1  2  2  1   2.5000  -4.0000   0.9000  -2.5000  -1.0000   0.0000   0.0000     
  1  2  2  2   0.8302  -4.0000  -0.7763  -2.5000  -1.0000   0.0000   0.0000     
  2  2  2  2  -2.5000  -4.0000   1.0000  -2.5000  -1.0000   0.0000   0.0000     
  0  1  1  0   0.0000   0.0000   0.0000   0.0000  -1.2327   0.0000   0.0000     
  0  1  2  0   0.0000   0.1000   0.0200  -2.5415  -1.2327   0.0000   0.0000     
  0  2  2  0   0.5511  25.4150   1.1330  -5.1903  -1.0000   0.0000   0.0000     
  1  2  3  3   0.0000   0.0100   0.0100  -5.0000   0.0000   0.0000   0.0000     
  1  2  2  3   0.0000   0.0000   0.0000  -5.0000   0.0000   0.0000   0.0000     
  3  2  2  3   0.0000   0.0000   0.0000  -5.0000   0.0000   0.0000   0.0000     
  1    ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1                         
  2  1  2   2.1200  -3.5800   1.4500  19.5000                                   
+23 −0
Original line number Diff line number Diff line
# REAX potential for AuO system
# .....

units		real

atom_style	charge
read_data	data.AuO

pair_style	reax/c lmp_control
pair_coeff	* * ffield.reax.AuO O Au

neighbor	2 bin
neigh_modify	every 10 delay 0 check no

fix		1 all nve
fix             2 all qeq/reax 1 0.0 10.0 1e-6 param.qeq
fix             3 all temp/berendsen 500.0 500.0 100.0

timestep	0.25

#dump		1 all atom 30 dump.reax.auo

run		100
+17 −0
Original line number Diff line number Diff line
simulation_name		AuO_example ! output files will carry this name + their specific ext

tabulate_long_range	10000 ! denotes the granularity of long range tabulation, 0 means no tabulation
energy_update_freq 	1 

nbrhood_cutoff		4.5  ! near neighbors cutoff for bond calculations in A
hbond_cutoff		6.0  ! cutoff distance for hydrogen bond interactions
bond_graph_cutoff	0.3  ! bond strength cutoff for bond graphs
thb_cutoff		0.001 ! cutoff value for three body interactions

write_freq		1    ! write trajectory after so many steps
traj_title		AuO  ! (no white spaces)
atom_info		1    ! 0: no atom info, 1: print basic atom info in the trajectory file
atom_forces		1    ! 0: basic atom format, 1: print force on each atom in the trajectory file
atom_velocities		0    ! 0: basic atom format, 1: print the velocity of each atom in the trajectory file
bond_info		1    ! 0: do not print bonds, 1: print bonds in the trajectory file
angle_info		1    ! 0: do not print angles, 1: print angles in the trajectory file 
Loading