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标题: AmberTools 19已发布 [打印本页]

作者
Author: sobereva 时间: 2019-4-28 17:34
标题: AmberTools 19已发布
rt，没啥重要的改进

Overview of AmberTools19
AmberTools19 (released on April 25, 2019) consists of the following major codes:

NAB/sff: a program build molecules, run MD or apply distance geometry restraints using generalized Born, Poisson-Boltzmann or 3D-RISM implicit solvent models
antechamber and MCPB: programs to create force fields for general organic molecules and metal centers
tleap and parmed: basic preparatory tools for Amber simulations
sqm: semiempirical and DFTB quantum chemistry program
pbsa: performs numerical solutions to Poisson-Boltzmann models
3D-RISM: solves integral equation models for solvation
sander: workhorse program for molecular dynamics simulations
mdgx: a program for pushing the boundaries of Amber MD, primarily through parameter fitting. Also includes customizable virtual sites and explicit solvent MD capabilities.
cpptraj and pytraj: tools for analyzing structure and dynamics in trajectories
MMPBSA.py and amberlite: energy-based analyses of MD trajectories

Among the new features:

CUDA-enabled pbsa updates
Major updates to the packmol_memgen tool for building lipids and bilayers
rism3d: speedups from tree-code analysis; support for periodic systems
FEW: better pathways for complex transformations; support for pmemd
sander: constant redox potential simulations; directional pressure scaling; QM/MM interface to Fireball
moft: volumetric analysis of water/ion densities using Lapacian analysis
Continued updates and extensions to cpptraj:
- improved scripting abilities
- More detailed changelog for cpptraj

作者
Author: zsu007 时间: 2019-4-28 19:38
谢谢分享！

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