scholarly journals Ewald-based methods for Gaussian integral evaluation: application to a new parameterization of GEM*

2019 ◽  
Vol 25 (10) ◽  
Author(s):  
Robert E. Duke ◽  
G. Andrés Cisneros
Keyword(s):  
Integral Evaluation ◽  
Gaussian Integral

Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

2019 ◽  
Author(s):  
Robert E. Duke ◽  
G. Andres Cisneros
Keyword(s):  
Force Field ◽  
Electrostatic Model ◽  
Integral Evaluation ◽  
Gaussian Integral ◽  
And Performance

Our manuscript describes the implementation and performance of Ewald-based approaches for the calculation of Gaussian integrals in the pmemd.gem code as released in the AMBER18 suite, as well as a new parametrization of our density-based Gaussian Electrostatic Model* (GEM*) force field using CCSD(T)/CBS//SAPT2+3/aug-cc-pVTZ data for the fit.

scholarly journals Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

2019 ◽  
Author(s):  
Robert E. Duke ◽  
G. Andres Cisneros
Keyword(s):  
Force Field ◽  
Electrostatic Model ◽  
Integral Evaluation ◽  
Gaussian Integral ◽  
And Performance

Our manuscript describes the implementation and performance of Ewald-based approaches for the calculation of Gaussian integrals in the pmemd.gem code as released in the AMBER18 suite, as well as a new parametrization of our density-based Gaussian Electrostatic Model* (GEM*) force field using CCSD(T)/CBS//SAPT2+3/aug-cc-pVTZ data for the fit.

Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

2019 ◽  
Author(s):  
Robert E. Duke ◽  
G. Andres Cisneros
Keyword(s):  
Force Field ◽  
Electrostatic Model ◽  
Integral Evaluation ◽  
Gaussian Integral ◽  
And Performance

Our manuscript describes the implementation and performance of Ewald-based approaches for the calculation of Gaussian integrals in the pmemd.gem code as released in the AMBER18 suite, as well as a new parametrization of our density-based Gaussian Electrostatic Model* (GEM*) force field using CCSD(T)/CBS//SAPT2+3/aug-cc-pVTZ data for the fit.

scholarly journals Ewald-Based Methods for Gaussian Integral Evaluation: Application to a New Parametrization of GEM*

2019 ◽  
Author(s):  
Robert E. Duke ◽  
G. Andres Cisneros
Keyword(s):  
Force Field ◽  
Electrostatic Model ◽  
Integral Evaluation ◽  
Gaussian Integral ◽  
And Performance

Our manuscript describes the implementation and performance of Ewald-based approaches for the calculation of Gaussian integrals in the pmemd.gem code as released in the AMBER18 suite, as well as a new parametrization of our density-based Gaussian Electrostatic Model* (GEM*) force field using CCSD(T)/CBS//SAPT2+3/aug-cc-pVTZ data for the fit.

Application of flow systems in laboratory diagnostics for the integral evaluation of the hemostatic system

2018 ◽  
Vol 17 (1) ◽  
pp. 117-129
Author(s):  
O.E. Ushakova ◽  
◽  
D.Y. Nechipurenko ◽  
A.A. Butylin ◽  
M.A. Panteleev ◽  
...  
Keyword(s):  
Laboratory Diagnostics ◽  
Integral Evaluation ◽  
Hemostatic System ◽  
Flow Systems
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