• 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 large-scale 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 force-field optimization, serving...

• iBP

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

• MD-jeep

• 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, quasi-triangulation, and beta-complex. 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 spin-orbit 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 user-defined...

• 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 Born-Oppenheimer 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...

• ATK-Classical

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