Shun Sakuraba

  • Registered on: 04/02/2011
  • Last connection: 04/01/2020




09:56 AM GROMACS Bug #3359 (Closed): PME + LJ-PME with unperturbed charges / vdW lead to zero forces from the reciprocal space
In issue #2640, there was a problem when PME + LJ-PME are enabled and only charges or vdWs are perturbed, and was fix...


04:11 PM GROMACS Bug #3214 (New): Out-of-bounds, overflow and incorrect outputs in gmx spatial
While using gmx spatial I encountered multiple problems. After reading the source I also found multiple problems that...


08:26 AM GROMACS Bug #1898 (Closed): [ cmaptypes ] silently corrupts entries when more than one spaces are inserted between atomtypes
Current @[ cmaptypes ]@ parser process @[ cmaptypes ]@ entries assuming there is only a single space between atom typ...


06:39 AM GROMACS Bug #1856: division-by-sero error on SPARC64
I helped Yamamori debugging this problem on K computer, so let me explain some about the problem.
The problem (in ...


11:19 AM GROMACS Bug #1755: gromacs topology file generated with amber99sb-ildn force field
The problem seems to exist in constructing hackblock, where the entries with the identical atom names are merged (i.e...


07:47 AM GROMACS Bug #1375 (Closed): Changing vdwtype leads to change in coulomb potential when coulombtype is RF-Zero
When coulombtype = Reaction-Field-Zero and vdwtype = cutoff is used, the electrostatic interaction shows extremely hi...


08:45 AM GROMACS Bug #1301: nice_header() in src/gmxlib/string2.c may dereference NULL pointer
Note: the problem happened on Cray XE6 system, where the "compute nodes" do not have password entry of users.


02:39 PM GROMACS Bug #1301 (Closed): nice_header() in src/gmxlib/string2.c may dereference NULL pointer
If there exists pwd.h, but the user id cannot be found in password entry, getpwuid() returns NULL pointer. Since the ...


07:38 AM GROMACS Bug #1274 (Closed): typo in include/thread_mpi/atomic.h
In release 4.6.2, line 117 of include/thread_mpi/atomic.h,...


05:29 AM GROMACS Bug #1061 (Closed): MTTK conserved energy is drifting
When I used MTTK integrator, the conserved energy (not total energy) of MTTK is drifting during the simulation.
It i...

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