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- Bugfix: in previous version the Fragments Extractor tool worked not
sufficiently properly for “+Spheres” button, which must show all atoms
which are near enough to current atoms (in previous versions, atoms in a
cube were shown instead of atoms in a sphere);
- Labels on bonds can be shown (bond numbers, bond types);
- (NEW) implemented reading of Gromacs .trr files (together
with .gro files) with trajectories; coordinates, velocities and forces can
be read from these files;
- PBC cell parameters are now read from Gromacs .gro files;
- For any trajectory, for example if it was read from a .xyz
file, Chemcraft can now compute velocities by the differences between
coordinates in adjacent frames;
- “Structures divider” has been implemented: if your
molecule contains several residues (bonded groups of atoms), Chemcraft can
select the atoms in each of them or in each group of residues with same
molecular formula. This option can be useful for crystallographers and for
people working with molecular dynamics;
- The atoms can be now colored by their velocities or forces
(previously atoms were colored by their properties like Mulliken charges,
now we have added the properties in form of vectors to this tool);
- Static arrays have been replaced by dynamical ones, so now a
molecule of any size can be rendered, though maybe slowly (previously there
was a limit of 80 000 atoms);
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