Fixed slight inaccuracies when using virtual sites with pressure coupling¶
Virtual sites were reconstructed after the system was propagated, but before scaling due to pressure coupling. For virtual site types which are not a linear combination of other atoms, this is not completely correct. Since the scaling due to pressure coupling is very small in healthy simulations, the resulting inaccuracies are expected to have been extremely minor, and in most cases undetectable.
Correct dVremain/dl when nstdhdl > nstcalcenergy¶
When nstcalcenergy was not a multiple of nstdhdl, incorrect dVremain/dl terms were written in the energy file. Note that all dH/dl output in both dhdl.xvg and the energy file, which is used by e.g. gmx bar, was correct.
Removed velocity output for acceleration groups¶
The reported velocity in the energy file for acceleration groups was always zero. Now their velocity is no longer reported in the energy file.
Use correct c0 parameter in Me2PO4 in OPLSAA¶
OPLSAA torsions must sum to 0, but the parameters for Me2PO4 did not do so. Changed the c0 parameter to the correct value.
Allow function type Fourier Dihedral with free energy perturbations¶
The Fourier Dihedral (dihedral interaction type 3) could not be used in free energy perturbation simulations. Under the hood the dihedral parameters were anyhow converted to Ryckaert-Bellemans parameters, so now the checks for perturbations are the same for the two functions.
Do not scale coordinates of frozen atoms during Parrinello-Rahman pressure coupling¶
When Parrinello-Rahman pressure coupling was used, the box scaling was applied to all the atoms, causing frozen atoms to shift. The effect is more drastic towards the sides of the box and when the pressure is changed significantly during the simulations. Now, the frozen atoms will be ignored by the coupling and atoms with frozen dimensions shall keep such values.
Avoid non-uniform rotation with Test Particle Insertion in anisotropic systems¶
With anisotropic systems the random angles would not get a uniform distribution.
Allow free energy calculations with a linear angle potential¶
Free energy calculations with a linear angle potential were not explicitly allowed by grompp.
Fixed progress display in trjconv and trjcat¶
The progress information (frame number and time) shown during trajectory operations in trjconv and trjcat is now correctly displayed.