ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13533 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2015-07-06 16:45:58 +00:00
parent 819276d7bb
commit e60ccb6f9a
7 changed files with 7 additions and 7 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
examples/reax/AuO/ffield.reax.AuO
View File

@ -1,4 +1,4 @@
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 DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Joshi et al, J Mat Chem, 20, 10431-10437 (2010) COMMENT: 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 39 ! Number of general parameters
50.0000 !Overcoordination parameter 50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter 9.5469 !Overcoordination parameter

2
examples/reax/FC/ffield.reax.FC
View File

@ -1,4 +1,4 @@
Reactive MD-force field: Ni/C (Mueller et al., 2009) DATE: 2013-06-28 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Singh, Phys Rev B 87, 104114 (2013) COMMENT: Reactive MD-force field: Singh, Phys. Rev. B 87, 104114 (2013)
39 ! Number of general parameters 39 ! Number of general parameters
50.0000 !Overcoordination parameter 50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter 9.5469 !Overcoordination parameter

2
examples/reax/FeOH3/ffield.reax.Fe_O_C_H
View File

@ -1,4 +1,4 @@
Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307 DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Aryanpour, van Duin and Kubicki, J Phys Chem A, 114, 6298-6307 (2010) COMMENT Reactive MD-force field: Fe/O/water: Aryanpour, M.; van Duin, A. C. T.; Kubicki, J. D. J. Phys. Chem. A 2010, 114, 6298-6307
39 ! Number of general parameters 39 ! Number of general parameters
50.0000 !Overcoordination parameter 50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter 9.5469 !Overcoordination parameter

2
examples/reax/RDX/ffield.reax.rdx
View File

@ -1,4 +1,4 @@
Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301 DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Strachan et al, Phys Rev Lett, 91, 098301 (2003) COMMENT: Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
39 ! Number of general parameters 39 ! Number of general parameters
50.0000 !Overcoordination parameter 50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter 9.4514 !Overcoordination parameter

2
examples/reax/VOH/ffield.reax.V_O_C_H
View File

@ -1,4 +1,4 @@
Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654. DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Chenoweth et al, J Phys Chem C, 112, 14645-14654 (2008) COMMENT Reactive MD-force field: V/O/C/H potential: Chenoweth, K.; et al. J. Phys. Chem. C, 2008, 112, 14645-14654.
39 ! Number of general parameters 39 ! Number of general parameters
50.0000 !Overcoordination parameter 50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter 9.5469 !Overcoordination parameter

2
examples/reax/ZnOH2/ffield.reax.ZnOH
View File

@ -1,4 +1,4 @@
Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752. DATE: 2011-02-18 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Raymand, van Duin, Spangberg, Goddard and Hermansson, Surf Sci, 604, 741-752 (2010) COMMENT: Reactive MD-force field: water/zinc: Raymand, D.; van Duin, A. C. T.; Spangberg, D.; Goddard, W. A.; Hermansson, K. Surface Science 2010, 604, 9-10, 741-752.
39 ! Number of general parameters 39 ! Number of general parameters
50.0000 !Overcoordination parameter 50.0000 !Overcoordination parameter
9.5469 !Overcoordination parameter 9.5469 !Overcoordination parameter

2
examples/reax/ffield.reax
View File

@ -1,4 +1,4 @@
Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301 DATE: 2010-02-19 CONTRIBUTOR: Aidan Thompson, athomps@sandia.gov CITATION: Strachan et al, Phys Rev Lett, 91, 098301 (2003) COMMENT: Reactive MD-force field nitramines (RDX/HMX/TATB/PETN): Strachan, A.; et al. Phys. Rev. Lett. 2003, 91, 098301
39 ! Number of general parameters 39 ! Number of general parameters
50.0000 !Overcoordination parameter 50.0000 !Overcoordination parameter
9.4514 !Overcoordination parameter 9.4514 !Overcoordination parameter