Macs in Chemistry

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Amber tools 1.4

AmberTools 1.4 is now available!

AmberTools consists of several independently developed packages that work well by themselves, and with Amber itself. The suite can also be used to carry out complete (non-periodic) molecular dynamics simulations (using NAB), with generalized Born solvent models. New to version 1.4 are:

  • a 3D-RISM solver, using the Kovalenko-Hirata (KH) closure;
  • improved SCF convergence in the quantum chemistry program, sqm, that implements various semi-empirical and SCC-DFTB Hamiltonians;
  • an updated Poisson-Boltzmann solver with a variety of useful options for energy analysis using a continuum solvent model;
  • new trajectory analysis options in ptraj.

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