Andreas Tille pushed to branch master at Debian Blends Team / science
Commits: 50eba35d by Andreas Tille at 2024-08-21T15:20:08+02:00 Remove manually entered data since the information is in Salsa - - - - - 1 changed file: - tasks/chemistry Changes: ===================================== tasks/chemistry ===================================== @@ -95,69 +95,10 @@ Pkg-Description: Evaluate the integrals in modern atomic and molecular theory Improves mpqc (#409025) and psi3. Recommends: molden -Homepage: http://www.cmbi.ru.nl/molden/ -License: non-free -Responsible: Debichem Team <[email protected]> -Pkg-URL: http://svn.debian.org/wsvn/debichem/wnpp/molden/?rev=0&sc=1 -Pkg-Description: processing program of molecular and electronic structure - MOLDEN is a package for displaying Molecular Density from the Ab - Initio packages GAMESS-UK , GAMESS-US and GAUSSIAN and the - Semi-Empirical packages Mopac/Ampac, it also supports a number of - other programs via the MOLDEN Format. MOLDEN reads all the required - information from the GAMESS / GAUSSIAN outputfile. MOLDEN is capable - of displaying Molecular Orbitals, the electron density and the - Molecular minus Atomic density. Either the spherically averaged - atomic density or the oriented ground state atomic density can be - subtracted for a number of standard basis sets. MOLDEN supports - contour plots, 3-d grid plots with hidden lines and a combination of - both. It can write a variety of graphics instructions; postscript, X, - VRML, povray, OpenGL, tekronix4014, hpgl, hp2392 and Figure. The X - version of MOLDEN is also capable of importing and displaying of - chemx, PDB, and a variety of mopac/ampac files and lots of other - formats. It also can animate reaction paths and molecular - vibrations. It can calculate and display the true or Multipole - Derived Electrostatic Potential and atomic charges can be fitted to - the Electrostatic Potential calculated on a Connolly surface. MOLDEN - has a powerful Z-matrix editor which give full control over the - geometry and allows you to build molecules from scratch, including - polypeptides. MOLDEN was also submitted to the QCPE (QCPE619), - allthough the X version is considerably running behind on the current - one. Recommends: molekel Recommends: tinker -Homepage: http://dasher.wustl.edu/tinker/ -License: non-free -Responsible: LI Daobing <[email protected]> -Pkg-URL: http://svn.debian.org/wsvn/debichem/wnpp/tinker/?rev=0&sc=1 -Pkg-Description: Software Tools for Molecular Design - The TINKER molecular modeling software is a complete and general - package for molecular mechanics and dynamics, with some special - features for biopolymers. TINKER has the ability to use any of - several common parameter sets, such as Amber (ff94, ff96, ff98 and - ff99), CHARMM (19 and 27), Allinger MM (MM2-1991 and MM3-2000), OPLS - (OPLS-UA, OPLS-AA and OPLS-AA/L), Liam Dang's polarizable potentials, - and our own AMOEBA polarizable atomic multipole force - field. Parameter sets for other standard force fields such as GROMOS, - UFF, ENCAD and MM4 are under consideration for future releases. - . - The TINKER package includes a variety of novel algorithms such as a - new distance geometry metrization method that has greater speed and - better sampling than standard methods, Elber's reaction path methods, - several of our Potential Smoothing and Search (PSS) methods for - global optimization, an efficient potential surface scanning - procedure, a flexible implementation of atomic multipole-based - electrostatics with explicit dipole polarizability, a selection of - continuum solvation treatments including several variants of the - generalized Born (GB/SA) model, an efficient truncated Newton (TNCG) - local optimizer, surface areas and volumes with derivatives, a simple - free energy perturbation facility, normal mode analysis, minimization - in Cartesian, torsional or rigid body space, velocity Verlet - stochastic dynamics, an improved spherical energy cutoff method, - Particle Mesh Ewald summation for partial charges and regular Ewald - for polarizable multipoles, a novel reaction field treatment of long - range electrostatics, and more.... Recommends: jmol View it on GitLab: https://salsa.debian.org/blends-team/science/-/commit/50eba35dde529cb185cfce7924cc8c409e7b1753 -- View it on GitLab: https://salsa.debian.org/blends-team/science/-/commit/50eba35dde529cb185cfce7924cc8c409e7b1753 You're receiving this email because of your account on salsa.debian.org.
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