Amber tools 1.4
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.