From owner-chemistry@ccl.net Mon Oct  8 09:08:00 2018
From: "Fedor Goumans goumans(!)scm.com" <owner-chemistry+*+server.ccl.net>
To: CCL
Subject: CCL: Amsterdam Modeling Suite 2018 released
Message-Id: <-53504-181008062023-16144-sSf71vWAguoQUUQXXAHEzw+*+server.ccl.net>
X-Original-From: "Fedor  Goumans" <goumans%%scm.com>
Date: Mon, 8 Oct 2018 06:20:21 -0400


Sent to CCL by: "Fedor  Goumans" [goumans*|*scm.com]
Dear CCL,

The SCM team is happy to announce our new major release, the Amsterdam Modeling 
Suite 2018: www.scm.com/AMS2018

With AMS2018 we introduce a powerful driver AMS for running complex potential energy 
surface tasks, such as molecular dynamics, linear transits, and finding transition states.It is 
integrated with our own DFT, DFTB, and ReaxFF modules and easily expandable to external 
codes.

Our molecular DFT code ADF offers exciting new functionality:
-	excited gradients with COSMO and some range-separated hybrids 
-	excited constrained DFT 
-	fast UV/VIS spectra for large nanoparticles with POLTDDFT
-	many new analysis tools: charge transfer descriptors, excited state fragment analysis, 
IQA, EDA without virtuals

AMS offers AIMD and optimization under pressure for periodic structures with DFTB and 
our periodic DFT code BAND.

The 2018 version of our ReaxFF contains many useful improvements:
-	accelerating reactions: bond boost, Collective Variable Driven Hyperdynamics
-	optimizing ReaxFF parameters with CMA-ES
-	analysis: T-NEMD for thermal conductivity, local temperature profile, stress-strain + 
locally averaged stress, tracking surface reactions, on-the-fly reaction analysis 

The COSMO-RS module has been considerably expanded with fast estimators for sigma 
profiles, QSPR property prediction, UNIFAC, and a solvent mixture optimization tool.

See the full release notes here: www.scm.com/AMS2018
If you want to try out AMS2018www.scm.com/free-trial

With kind regards,
On behalf of the SCM team,
Fedor Goumans