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Programming languages that support arbitrary precision computations, either built-in, or in the standard library of the language: Ada: the upcoming Ada 202x revision adds the Ada.Numerics.Big_Numbers.Big_Integers and Ada.Numerics.Big_Numbers.Big_Reals packages to the standard library, providing arbitrary precision integers and real numbers.
2 QuanPol is a full spectrum and seamless (HF, MCSCF, GVB, MP2, DFT, TDDFT, CHARMM, AMBER, OPLSAA) QM/MM package integrated in GAMESS-US. [ 8 ] 10 Through CRYSCOR Archived 2019-12-26 at the Wayback Machine program.
Go was designed at Google in 2007 to improve programming productivity in an era of multicore, networked machines and large codebases. [22] The designers wanted to address criticisms of other languages in use at Google, but keep their useful characteristics: [23]
The authors of Go! describe it as "a multi-paradigm programming language that is oriented to the needs of programming secure, production quality and agent-based applications. It is multi-threaded, strongly typed and higher order (in the functional programming sense). It has relation, function and action procedure definitions.
SIESTA (Spanish Initiative for Electronic Simulations with Thousands of Atoms) is an original method and its computer program implementation, to efficiently perform electronic structure calculations and ab initio molecular dynamics simulations of molecules and solids.
Free open source: ms-2.de: OpenMM: No No Yes Yes Yes Yes No Yes Yes High Performance MD, highly flexible, Python scriptable Free open source MIT: OpenMM: Orac: No No Yes Yes No Yes No Yes No Molecular dynamics simulation program to explore free energy surfaces in biomolecular systems at the atomic level Free open source: Orac download page ...
Python Tools for Visual Studio, Free and open-source plug-in for Visual Studio. Spyder, IDE for scientific programming. Vim, with "lang#python" layer enabled. [2] Visual Studio Code, an Open Source IDE for various languages, including Python. Wing IDE, cross-platform proprietary with some free versions/licenses IDE for Python.
The full name is Program for Atomic and Molecular Direct Iterative Relativistic All-electron Calculations, in short PAM DIRAC. It is capable of calculating various molecular properties using the Hartree–Fock , MP2 , density functional theory , configuration interaction and coupled cluster electronic structure theories.