
CGAL
 Referenced in 402 articles
[sw00118]
 aided design and modeling, geographic information systems, molecular biology, medical imaging, robotics and motion planning ... projects using CGAL web page. The Computational Geometry Algorithms Library (CGAL), offers data structures...

TMSmesh
 Referenced in 21 articles
[sw14719]
 surface generation used in molecular visualization and geometry analysis. Moreover, the meshes generated by TMSmesh ... simulate electrostatic solvation of largescale molecular systems. The binary version of TMSmesh...

ABINIT
 Referenced in 53 articles
[sw06111]
 geometry according to the DFT forces and stresses, or to perform molecular dynamics simulations using...

Fullerene
 Referenced in 9 articles
[sw15046]
 fullerene graph and generates accurate molecular 3D geometries by way of forcefield optimization, serving...

iBP
 Referenced in 7 articles
[sw30618]
 obtaining solutions to the interval discretizable molecular distance geometry problem (i)DMDGP has proven itself...

MDjeep
 Referenced in 11 articles
[sw09842]
 solution of distance geometry problems related to molecular conformations. We consider the problem of finding...

BULL!
 Referenced in 2 articles
[sw25439]
 BULL!  the molecular geometry engine based on Voronoi diagram, quasitriangulation, and betacomplex. Libraries ... despite of enormous applications, particularly those in molecular worlds. In this paper, we present...

GAMESS
 Referenced in 41 articles
[sw03002]
 GAMESS is a program for ab initio molecular quantum chemistry. Briefly, GAMESS can compute ... procedures. Nuclear gradients are available, for automatic geometry optimization, transition state searches, or reaction path ... various spinorbit coupling options. The Fragment Molecular Orbital method permits use of many...

Dalton
 Referenced in 2 articles
[sw33911]
 gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic...

THOR
 Referenced in 1 article
[sw07915]
 crystals. In this case, random molecular geometries are calculated and used by the Simulated Annealing...

PyBerny
 Referenced in 1 article
[sw33442]
 PyBerny is an optimizer of molecular geometries with respect to the total energy, using nuclear...

PyXtal
 Referenced in 1 article
[sw31125]
 special Wyckoff positions, when the molecular geometry is given. Optionally, PyXtal also accepts userdefined...

kallisto
 Referenced in 1 article
[sw38135]
 Hirshfeld atomic partial charges). Molecular geometries need to have an xmol or a Turbomole like...

BetaSCP2
 Referenced in 1 article
[sw09840]
 BetaSCP2 is entirely implemented using the Molecular Geometry engine called BULL! which has been developed...

Pwpaw
 Referenced in 3 articles
[sw26737]
 other capabilities, including structural geometry optimization and molecular dynamics simulations within the BornOppenheimer approximation...

Packmol
 Referenced in 15 articles
[sw13408]
 keep safe pairwise distances. Obtaining such a molecular arrangement can be considered a packing problem ... must satisfy spatial constraints related to the geometry of the system, and the distance between ... such a way that more ordered molecular arrangements can be built, as micelles, lipid double...

mdgp
 Referenced in 1 article
[sw35598]
 data  Mdgp package: Modeling the Molecular Distance Geometry Problem Using Dihedral Angles...

MLatom
 Referenced in 0 articles
[sw40218]
 provided input vectors and can convert molecular geometries into input vectors corresponding to several types...

NCIPLOT
 Referenced in 0 articles
[sw20029]
 file (wfn or wfx) or a molecular geometry from an xyz file and computes...

ATKClassical
 Referenced in 1 article
[sw20331]
 atomic interaction potentials, molecular dynamics, and geometry optimization features of the software, however, many more...