Crank - new methods in automated structure solution
نویسندگان
چکیده
منابع مشابه
Automated structure solution with the PHENIX suite.
Significant time and effort are often required to solve and complete a macromolecular crystal structure. The development of automated computational methods for the analysis, solution, and completion of crystallographic structures has the potential to produce minimally biased models in a short time without the need for manual intervention. The PHENIX software suite is a highly automated system f...
متن کاملAutomated MAD and MIR structure solution
Obtaining an electron-density map from X-ray diffraction data can be difficult and time-consuming even after the data have been collected, largely because MIR and MAD structure determinations currently require many subjective evaluations of the qualities of trial heavy-atom partial structures before a correct heavy-atom solution is obtained. A set of criteria for evaluating the quality of heavy...
متن کاملREdiii: a pipeline for automated structure solution.
High-throughput crystallographic approaches require integrated software solutions to minimize the need for manual effort. REdiii is a system that allows fully automated crystallographic structure solution by integrating existing crystallographic software into an adaptive and partly autonomous workflow engine. The program can be initiated after collecting the first frame of diffraction data and ...
متن کاملAdaptive Crank-nicolson Methods for Parabolic Problems
In this paper we present a posteriori error estimators for the approximate solutions of linear parabolic equations. We consider discretizations of the problem by discontinuous Galerkin method in time corresponding to variant Crank-Nicolson schemes and continuous Galerkin method in space. Especially, £nite element spaces are permitted to change at different time levels. Exploiting Crank-Nicolson...
متن کاملNumerical Solution of Fractional Wave Equation using Crank-Nicholson Method
In this paper, Crank-Nicholson method for solving fractional wave equation is considered. The stability and consistency of the method are discussed by means of Greschgorin theorem and using the stability matrix analysis. Numerical solutions of some wave fractional partial differential equation models are presented. The results obtained are compared to exact solutions.
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2005
ISSN: 0108-7673
DOI: 10.1107/s0108767305097667