• 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...