diff --git a/potentials/ci-reaxFF_ZBL.dat b/potentials/ci-reaxFF_ZBL.dat index 3a6121765a..27dcb26353 100644 --- a/potentials/ci-reaxFF_ZBL.dat +++ b/potentials/ci-reaxFF_ZBL.dat @@ -1,4 +1,4 @@ -#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 DOI: 10.1021/acs.jpclett.7b03155 +#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 #Correcting potential for cireaxFF CC CC_cireaxFF diff --git a/potentials/ffield.ci-reax.CH b/potentials/ffield.ci-reax.CH index b7472538f5..6882da5d58 100644 --- a/potentials/ffield.ci-reax.CH +++ b/potentials/ffield.ci-reax.CH @@ -1,4 +1,4 @@ -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 DOI: 10.1021/acs.jpclett.7b03155 +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)