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38 results found

FEASST: Free Energy and Advanced Sampling Simulation Toolkit

Data provided by  National Institute of Standards and Technology

The Free Energy and Advanced Sampling Simulation Toolkit (FEASST) is a free, open-source, modular program to conduct molecular and particle-based simulations with flat-histogram Monte Carlo and molecular dynamics methods. It is a software written in C++ and python which is made publicly available to aid in reproducibility. It is also provided as a service to the scientific community in which there are few , if any, Monte Carlo programs that support flat histogram methods and advanced sampling algorithms. This software is expected to be updated frequently with new methods.

Tags: monte carlo,molecular simulation,free energy,flat histogram,C++,python,

Modified: 2024-02-22

Views: 0

Source of the Refl1d program for modeling and analyzing neutron and X-ray reflectometry data, with the addition of distributed roughness capability.

Data provided by  National Institute of Standards and Technology

Source of the Refl1d program for modeling and analyzing neutron and X-ray reflectometry data, with the addition of distributed roughness capability.

Tags: neutron scattering,reflectometry,polarized,Bayesian,roughness,python,

Modified: 2024-02-22

Views: 0

pyPRISM: A Computational Tool for Liquid State Theory Calculations of Macromolecular Materials

Data provided by  National Institute of Standards and Technology

Polymer Reference Interaction Site Model (PRISM) theory describes the equilibrium spatial-correlations of liquid-like polymer systems including melts, blends, solutions, block copolymers, ionomers, liquid crystal forming polymers and nanocomposites. Using PRISM theory, one can calculate thermodynamic (e.g., second virial coefficients, Flory-Huggins interaction parameters, potentials of mean force) and structural (eg., pair correlation functions, structure factors) information for these macromolecular materials.

Tags: polymer,theory,liquid-state theory,python,polymer nanocomposite,polymer solution,X-ray scattering,neutron scattering,software,tool,computation,

Modified: 2024-02-22

Views: 0

pyLLE: a Fast and User Friendly Lugiato-Lefever Equation Solver

Data provided by  National Institute of Standards and Technology

We present the development of pyLLE, a freely accessible Lugiato-Lefever equation solver programmed in Python and Julia and optimized for the simulation of microresonator frequency combs. Examples illustrating its operation and performance are presented.

Tags: photonics,optics,frequency combs,python,julia,

Modified: 2024-02-22

Views: 0

SRM 1546a Meat Homogenate

Data provided by  National Institute of Standards and Technology

SRM 1546a Meat Homogenate - This Standard Reference Material (SRM) is intended primarily for validation of methods for determining fatty acids, cholesterol, proximates, calories, elements, vitamins, and amino acids in canned meat products and similar materials. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The meat homogenate is a mixture of pork and chicken products blended together in a commercial process. A unit of SRM 1546a consists of four cans, each containing approximately 85 g of material.

Tags: Standard Reference materials,SRM,SRM 1546a,Meat Homogenate,food,nutrition,certified value,reference value,Food and Nutrition,

Modified: 2024-02-22

Views: 0

SRM 1849a Infant/Adult Nutritional Formula

Data provided by  National Institute of Standards and Technology

SRM 1849a Infant/Adult Nutritional Formula - This Standard Reference Material (SRM) is intended primarily for validation of methods for determining proximates, fatty acids, cholesterol, vitamins, elements, amino acids, and nucleotides in infant and adult nutritional formulas and similar materials. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The SRM is a milk-based, hybrid infant/adult nutritional powder prepared by a manufacturer of infant formula and adult nutritional products.

Tags: Standard Reference materials,SRM,SRM 1849b,infant formula,adult nutritional formula,food,nutrition,certified value,reference value,Food and Nutrition,

Modified: 2024-02-22

Views: 0

SRM 2384 Baking Chocolate

Data provided by  National Institute of Standards and Technology

SRM 2384 Baking Chocolate - This Standard Reference Material (SRM) is intended primarily for use in validating methods for determining proximates, fatty acids, calories, vitamins, elements, catechins, caffeine, and theobromine in baking chocolate and similar matrices. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The SRM is baking chocolate prepared from 100 % cocoa beans by a manufacturer of baking chocolate and consists of a single production lot.

Tags: Standard Reference Material,SRM,SRM 2384,baking chocolate,certified values,reference values,food,nutrition,Food and Nutrition,

Modified: 2024-02-22

Views: 0

SRM 2387 Peanut Butter

Data provided by  National Institute of Standards and Technology

SRM 2387 Peanut Butter - This Standard Reference Material (SRM) is intended primarily for use in validating methods for determining proximates, fatty acids, calories, vitamins, elements, amino acids, aflatoxins, and acrylamide in peanut butter and similar matrices. This SRM can also be used for quality assurance when assigning values to in-house reference materials. The SRM is a creamy peanut butter prepared by a manufacturer of peanut butter products. A unit of SRM 2387 consists of three jars of peanut butter containing 170 g each.

Tags: Standard Reference Material,SRM,SRM 2387,peanut butter,certified values,reference values,food,nutrition,Food and Nutrition,

Modified: 2024-02-22

Views: 0