Macs in Chemistry

Insanely Great Science

AMBERTools 1.3 Available

AmberTools consists of several independently developed packages that work well by themselves, and with Amber itself. The main components of AmberTools are listed below.
NAB (Nucleic Acid Builder)
Thomas J. Macke,W.A. Svrcek-Seiler,
Russell A. Brown, István Kolossváry,
Yannick J. Bomble and David A. Case
LEaP and gleap
Wei Zhang, Tingjun Hou, Christian
Schafmeister,Wilson S. Ross, and David A.
Junmei Wang
Thomas E. Cheatham, III,11, et al. (see
Jun Wang, Qin Cai, Xiang Ye, Meng-Juei
Hsieh, Chuck Tan, and Ray Luo

Ross C. Walker15, Michael F. Crowley
Scott Brozell and David A. Case
Michael F. Crowley, Mark Williamson
Ross C. Walker

The suite can also be used to carry out complete molecular mechanics investigations (using NAB), but which are restricted to gas-phase or generalized Born solvent models. New to version 1.3 are: (a) parallel options for trajectory analysis in ptraj; (b) a quantum chemistry program, sqm, that implements various semi-empirical and SCC-DFTB Hamiltonians; (c) a Poisson-Boltzmann solver with a variety of useful options for energy analysis using a continuum solvent model.
blog comments powered by Disqus