Gromacs

v5.0.7

    Please note that more details are available from links to Redmine issues, or in the original git commit messages, which have been abbreviated in this summary.

    Release notes for Version 5.0.7

    • Fixes made to 4.6 since 4.6.7 are also incorporated in 5.0.7, as applicable
    • Fixed FindFFTW behaviour with upcoming FFTW 3.3.5. Added detection support for some other SIMD-support symbols that are present in the FFTW repo for upcoming hardware. #1809
    • Fixed a bug in computational electrophysiology with DD. Non-master ranks did not correctly compute the center of "broken" water molecules chosen for position exchanges. This would lead to a crash soon after such a water was exchanged with an ion.
    • Fixed bug in the computation of Coefficient of Thermal Expansion.
    • Fixed possible integer overflow in analysis of long simulations in gmx_wham.
    • Fixed segmentation fault in gmx chi with custom residues. #1802
    • Made it easier to find selection help #1805
    • Fix docs of ftypes of dihedrals The ftype indices for restricted dihedrals and combined bending-torsion interactions were documented the wrong way around. #1796
    • Fix possible linking of libxml2 to zlib.
    • Stopped mdrun printing potentially undefined pressure value.
    Page last modified 14:11, 14 Oct 2015 by mabraham