# Trunk Changelog

New features and major improvements to the last ADF Modeling Suite release, listing last changes first. The revision number corresponds to that of the development snapshots.

### r69978: Reaxff: extended the rxffutil utility with some options

The new options include printing some basis information about the known reaxff parameters and preparation of the params files used for reaxff parameter fitting. Some examples:

Prepare params file for optimization of all parameters of the C-O bond block and the first C-O-O-C torsion parameter (both blocks!) in the TiOCHNCl.ff force-field.

$rxffutil.exe params --ff=$ADFRESOURCES/ForceFields/ReaxFF/TiOCHNCl.ff b%CO t%COOC:1
#     Key          delta         min         max     comment
3   4   1    1.017360     95.6228    197.3588     # b%CO:1 E(Sigma)
3   4   2    1.057032     58.4169    164.1201     # b%CO:2 E(Pi)
3   4   3    1.248792      5.5000    130.3792     # b%CO:3 E(Pi2)
3   4   4    0.019273     -1.3755      0.5518     # b%CO:4 p_be1
3   4   5    0.002831     -0.3906     -0.1075     # b%CO:5 p_bo5
3   4   6    0.000000      1.0000      1.0000     # b%CO:6 13corr flag
3   4   7    0.094704     10.2503     19.7207     # b%CO:7 p_bo6
3   4   8    0.007175      0.3796      1.0971     # b%CO:8 p_ovun1
3   4   9    0.037882      0.3211      4.1093     # b%CO:9 p_be2
3   4  10    0.003587     -0.5875     -0.2288     # b%CO:10 p_bo3
3   4  11    0.027827      6.7927      9.5754     # b%CO:11 p_bo4
3   4  12    0.000000      1.0000      1.0000     # b%CO:12
3   4  13    0.001969     -0.2877     -0.0908     # b%CO:13 p_bo1
3   4  14    0.012328      4.5000      5.7328     # b%CO:14 p_bo2
3   4  15    0.010000      0.0000      1.0000     # b%CO:15 ovcoord flag
3   4  16    0.012141      0.0000      1.2141     # b%CO:16 p_xel1 (ereax)
6  16   1    0.055006     -2.0324      3.4682     # t%COOC:1 V1
6  41   1    0.055006     -2.0324      3.4682     # t%COOC:1 V1


Print some basic info about known H-Pt-H angle parameters (use first parameter only for clarity), list files where this parameter is present:

### r68577: ADFinput: when saving fails, do not set job name in window.

For example, when trying to save your setup in a location where you have no write permission.

### r68502: AMS MD: Rename the "NHC" barostat to MTK.

It should have always been called MTK as it implements the Martyna-Tobias-Klein equations, but it accidentally ended up under the confusing "NHC" name.

### r68497: AMS MD: Disable Preserve CenterOfMass by default.

It only makes sense in rare situations (long free-boundary simulations or 3D periodic inhomogeneous systems with one heavy component surrounded by solvent where the Brownian drift of the CoM may be annoying) and leads to surprising spurious translation of all other systems.

### r68493: ADF: Fixed a bug in RamanRange with hybrid XC functionals.

Before the fix, the Raman intensities were calculated using the Response module, which resulted in incorrect results. With this fix, the AOResponse module is used instead, which does work with hybrids.

### r68487: ADFmovie: converged geometries only for an IRC calculation will show all final IRC geometries.

If not converged, it will be mentioned in the label (if that info is available, ie ADF2018 or later).

### r68433: Velocities from file for AMS MD, fix rare problem of ADFjobs hanging, fix ADFjobs for non-job files

The option to select the file with AMD MD velocities was in expert options, moved to the AMD MD panel.

The scmd daemon could crash when generating the errors file when a job finishes due to a race condition. This lead to ADFjobs hanging.

ADFjobs had visual update issues with jobs that are actually not jobs (like just a .xyz file).

# r68390: AMS2018.101 released

AMS2018 has been released. Please see Release notes for a list of new features and improvements.