From e60ccb6f9ad337b39d50721ed60a58c778e554ba Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 6 Jul 2015 16:45:58 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13533 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/reax/AuO/ffield.reax.AuO | 2 +- examples/reax/FC/ffield.reax.FC | 2 +- examples/reax/FeOH3/ffield.reax.Fe_O_C_H | 2 +- examples/reax/RDX/ffield.reax.rdx | 2 +- examples/reax/VOH/ffield.reax.V_O_C_H | 2 +- examples/reax/ZnOH2/ffield.reax.ZnOH | 2 +- examples/reax/ffield.reax | 2 +- 7 files changed, 7 insertions(+), 7 deletions(-) diff --git a/examples/reax/AuO/ffield.reax.AuO b/examples/reax/AuO/ffield.reax.AuO index e258b733b6..1d5b4b1bca 100644 --- a/examples/reax/AuO/ffield.reax.AuO +++ b/examples/reax/AuO/ffield.reax.AuO @@ -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 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter diff --git a/examples/reax/FC/ffield.reax.FC b/examples/reax/FC/ffield.reax.FC index 1b2db51002..4629c3b2ac 100644 --- a/examples/reax/FC/ffield.reax.FC +++ b/examples/reax/FC/ffield.reax.FC @@ -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 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter diff --git a/examples/reax/FeOH3/ffield.reax.Fe_O_C_H b/examples/reax/FeOH3/ffield.reax.Fe_O_C_H index c3b46afec3..97c836fc55 100644 --- a/examples/reax/FeOH3/ffield.reax.Fe_O_C_H +++ b/examples/reax/FeOH3/ffield.reax.Fe_O_C_H @@ -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 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter diff --git a/examples/reax/RDX/ffield.reax.rdx b/examples/reax/RDX/ffield.reax.rdx index 84e22bba68..eb4fecd7a0 100644 --- a/examples/reax/RDX/ffield.reax.rdx +++ b/examples/reax/RDX/ffield.reax.rdx @@ -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 50.0000 !Overcoordination parameter 9.4514 !Overcoordination parameter diff --git a/examples/reax/VOH/ffield.reax.V_O_C_H b/examples/reax/VOH/ffield.reax.V_O_C_H index 75f2aa6687..50a20332ff 100644 --- a/examples/reax/VOH/ffield.reax.V_O_C_H +++ b/examples/reax/VOH/ffield.reax.V_O_C_H @@ -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 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter diff --git a/examples/reax/ZnOH2/ffield.reax.ZnOH b/examples/reax/ZnOH2/ffield.reax.ZnOH index 988dd39375..3f09251df4 100644 --- a/examples/reax/ZnOH2/ffield.reax.ZnOH +++ b/examples/reax/ZnOH2/ffield.reax.ZnOH @@ -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 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter diff --git a/examples/reax/ffield.reax b/examples/reax/ffield.reax index 84e22bba68..eb4fecd7a0 100644 --- a/examples/reax/ffield.reax +++ b/examples/reax/ffield.reax @@ -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 50.0000 !Overcoordination parameter 9.4514 !Overcoordination parameter