Paul Bauer

  • Registered on: 10/06/2017
  • Last connection: 06/19/2018





11:27 AM GROMACS Bug #2555: building GROMACS 2018.2
Hello, which version are you using for your compiler and for cuda?


12:59 PM GROMACS Bug #2550 (Closed): gmx solvate crashes in version 2018.1
10:15 AM GROMACS Bug #2550: gmx solvate crashes in version 2018.1
Applied in changeset commit:4ffea6a4f19798d5d9805662ae4b1723275dbcc6.


01:50 PM GROMACS Revision 4ffea6a4: Fix gmx solvate with multiple solvent molecule types
When using a solvent box with multipe solvent molecule types, gmx
solvate would crash due to memory corruption. Fixed...
10:22 AM GROMACS Bug #2550: gmx solvate crashes in version 2018.1
I can confirm this on the current release-2018 branch. The issue seems to be that the pointer passing during molecule...


03:18 PM GROMACS Revision 78b37bef: Change use of t_inpfile to std::vector
Refactored code to use std::vector for t_inpfile instead of pointers.
This is meant to be the basis for a change in m...
03:18 PM GROMACS Revision bba3581f: Remove macros in input file reading
Removed macros used when parsing input files with the actual functions.
Added functions that wrap the comment string ...


10:30 AM GROMACS Bug #2511 (Resolved): Editconf mead generated pqr file didn't follow pqr spec
Applied in changeset commit:b0f4bf1d0a83e6bf095d3e557d3a160fe9fac8fc.
10:24 AM GROMACS Revision b0f4bf1d: Fix PQR file output
PQR files from editconf were always written as fixed format PDB files
with just the field information added. As point...


12:42 PM GROMACS Bug #2523 (Closed): Bug in solvate

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