[Blends-commit] [Git][blends-team/science][master] Remove manually entered data since the information is in Salsa

[Andreas Tille (@tille)]

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 <debichem-devel at lists.alioth.debian.org>
-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 <lidaobing at gmail.com>
-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

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