MS-58185

You can now run CASTEP calculations using the MBD* dispersion correction scheme if you provide custom parameters.

MS-44395

Grimme D4 dispersion corrections are now available in DFTB+.

MS-52084

The version of DFTB+ has been upgraded to version 20.2.1. The DFTB+ module is now using the DFTB+ API. The earlier version was using an in-house API. The calculation of forces has changed so they are now more accurate. This can result in minor changes to the results for force dependent tasks, compared to the previous version. 

MS-57064

Infrastructure changes have removed a dependency on unsupported code and improved code quality and maintainability.

MS-57662

You can now calculate piezoelectric coefficients using the Berry phase approach in CASTEP.

MS-58112

DMol³ and DFTB+ Minimum Energy Path calculations now provide significantly more detail and improved usability features. In particular, you can now:

¡  inspect NEB trajectories and convergence

¡  start calculations from an existing trajectory

¡  access a more user-friendly folder structure.

MS-58184

The MS Martini forcefield now includes types for ring-particles.

MS-58208

DMol³ Minimum Energy Path calculations now run in-process, significantly improving computational performance by minimizing start up and completion processes, eliminating repeated license checks, and reusing previous SCF convergence histories where possible. 

MS-58212

^DMol3 scripting now returns the .cosmo file in the scripting hash for calculations using the COSMO solvation model.

MS-58213

A new tutorial demonstrates how to use the ReactionFinder script. Another new tutorial illustrates application of the ReactionFinder, using the hybrid Monte Carlo-molecular dynamics method to simulate the formation of the anode-solid electrolyte interphase (SEI) in lithium ion batteries.

MS-58283

Spin relaxation is now available in spin-polarized DFTB+ calculations, to allow you to search for the true magnetic ground state of molecules and solids.

MS-58354

The default gateway installation on Linux is now password protected. You must specify the gatekeeper password and users list during installation.

MS-58362

The new MS Martini 3 provides access to the Martini 3 forcefield in Materials Studio and you can use it with the Mesocite module. The implementation of Martini 3 in Materials Studio also includes several preparation tools for bead-based structures and specialized custom MS Martini 3 forcefields associated with them. These Martini 3 Tools are available in Examples\Scripting folder in Materials Studio. For an example of how to use these tools, see the new Generating an MS Martini 3 Forcefield and Bead Topology tutorial.

MS-58363

The version of Apache deployed by the Materials Studio Gateway has been updated to version 2.4.48 on all platforms.

MS-58364

The references lists for most modules in the Materials Studio Online Help now include links to a Dassault Systèmes reference database, providing quick access to a list of publications using each module.

MS-58506

When run on a server with multiple GPUs and without a queuing system, Materials Studio now uses the NVIDIA Management Library to identify the GPU with the lightest workload, and selects that for a new job.

MS-58548

The default nonbond neighbor list buffer width has been changed from 0.5 to 2.0 A for Forcite. This is expected to give a performance improvement for dynamics of around 10-20% when using a CPU only, and 40-70% when using a GPU.

MS-58287

Forcite calculations on molecules containing torsions no longer terminate unexpectedly when run on a GPU.

MS-57893

The version of Apache deployed by the Materials Studio Gateway has been updated to version 2.4.48 on all platforms.

MS-58346

When using the GPU, Forcite now extrapolates tabulated potentials correctly to the left of the tabulated range (that is, for values of the independent variable smaller than in the tabulation).

MS-58595

When using a GPU, Forcite gives wrong results for the energy and forces in certain models containing an atom very close to the edge of the unit cell. This problem is now fixed.

MS-58834

The validation of collection documents for Minimum Energy Path calculations now returns an appropriate error message when Reactant and Product physical system names are misspelled.

MS-55260

Formatting of the timing output at the end of the .dftb file has been modified to support long DFTB+ jobs.

MS-56961

CASTEP on the fly generation now allows very long configuration strings, so that you can generate all-electron pseudopotentials for heavy atoms.

MS-57651

When using the Japanese IME (Input Method Editor) in Windows 10 20H2 and onwards, Materials Studio no longer becomes unresponsive because of a problem in the Windows Message queue.

MS-58003

The documentation now describes how to run a Reaction Kinetics calculation in DMol³ where the reactants have different charge states.

MS-58129

Closing and reimporting the structure and chart documents when monitoring powder diffraction using Reflex no longer results in an error message.

MS-58291

CASTEP calculations with high memory requirements are no longer at risk of ending with segmentation faults.

MS-58294

Stress evaluations using CASTEP meta-GGA (RSCAN) with the "Memory" optimization strategy no longer result in an incorrect stress tensor.

MS-58295

The implementation of the OBS dispersion correction in CASTEP calculations has been improved.

MS-58334

You can now request band structure calculations for a non-collinear spin arrangement in CASTEP.

MS-58382

CASTEP nonlinear optics calculations now produce the tensor of second harmonic generation coefficients when you also request phonon properties.

MS-58399

Addition of torsions now functions correctly for symmetric sequence cases already added by the algorithm. A new input parameter, named IterationTemperatureTolerance, controls the acceptance criteria for the deviation from the target average temperature of dynamics at each iteration. This parameter has a default value of 5K, corresponding to the fixed tolerance in the previous version of the Boltzmann Inversion script.

MS-58435

COMPASS now assigns the ionic forcefield type to Zn and Cu atoms with a formal +2 charge. COMPASS now also includes a new type, zn_m, for metallic zinc.

MS-58454

The GULP implementation of Tersoff potentials, and the accompanied tersoff.lib library, are corrected to produce a more realistic description of Si-O interactions.

MS-58494

CASTEP calculations with custom DFT-D OBS parameters now proceed successfully.

MS-58551

Linux batch installations no longer automatically start the Materials Studio gateway.

MS-58631

Minor releases of Materials Studio now have compatibility for exchange of Project and document files.

MS-58673

If you select part of a collection document and start a DMol³ Minimum Energy Path job, you no longer receive a report of a null pointer when the input is validated.

MS-58680

DMol³ error message files for jobs with more than 100 parallel threads are now handled correctly. 

MS-58747

When a Forcite or Mesocite calculation terminates unexpectedly because it is being run on a GPU device below the minimum supported specification, Materials Studio now reports a meaningful error message.

MS-58810

The frame range filter for Forcite Mechanical Properties calculations now works correctly.

MS-57735

Job progress is no longer shown in the Jobs Explorer when Pipeline Pilot protocol jobs are queued.

MS-58353

DMol³ input files no longer support the obsolete COSMO_RS keyword.

MS-58405

For consistency with the CPU implementation, the GPU implementation of tabulated van der Waals potentials in Forcite now supports tabulations with a uniform spacing of delta R squared (as well as uniform spacing of delta R).

MS-58427

The job folder name for the Minimum Energy Path task in both DMol³ and DFTB+ modules has been shortened to MEP throughout.

MS-58447

For DMol³ COSMO solvent dielectric constants, customized values are now correctly copied to a script snippet.

MS-58453

The License Pack has been amended to include libraries that are required for Materials Studio 2018 and 2019.

MS-58455

In Materials Studio online help, the topic on the Materials Studio Tools menu, now lists Miller Planes and Brillouin Zone Path with the correct descriptions.

MS-58469

When you add a new forcefield type with a name starting with X to a forcefield document, the assigned automatically element symbol is now H (this is the same behavior as for other forcefield type names which do not match a real element). Previously the assigned element symbol was X, which caused the new type to be omitted from the list in the Forcite and Mesocite Preparation Options dialog.

MS-58483

The DMol³ output during SCF resets no longer suggests that an electric field was specified.

MS-58522

The Materials Studio gateway administrator (the gatekeeper account) can no longer submit jobs to password-protected gateways.

MS-58627

The DMol³ section of the Materials Studio online help now describes how to refine transition states from a Reaction Kinetics calculation with more than one imaginary frequency.

MS-58691

The labels on the Define Arguments dialog now update correctly.

MS-58797

Equation for translational entropy in DMol³ documentation is corrected and now corresponds to the actually calculated value.

MS-58808

Selecting "Use GPU" on the Forcite or Mesocite Calculation dialog, switching to a gateway without a GPU, and then clicking Run, no longer results in a warning about features not supported for the GPU.

MS-58809

Links to User Communities now all provide access to a BIOVIA-specific list of communities.