| commit | 352dc4376697bd3fa0c3a043f31ac406e316007f | |
| author | Carsten Kutzner <ckutzne@gwdg.de> | |
| Fri, 14 Mar 2014 10:27:36 +0000 (14 11:27 +0100) | ||
| committer | Carsten Kutzner <ckutzne@gwdg.de> | |
| Fri, 14 Mar 2014 10:49:21 +0000 (14 11:49 +0100) | ||
| tree | 000ad4138d96a9f831f24b52e5c7b7fb61f5307e | treesnapshot (tar.gz zip) |
| parent | a56228accb8dc04c7ef08fe6bfc7518da43c218d | commitdiff |
The van der Waals radius must equal the Coulomb radius with Verlet
This patch fixes an issue that can occur when using g_tune_pme
with a Verlet pair-list .tpr input file. If the .tpr itself has
large cutoffs (e.g. 1.2 nm) and one asks g_tune_pme to scale
_down_ the Coulomb radius, the van der Waals radius is not
scaled down with the Coulomb radius (only upscaling worked).
One ends up with an unusable .tpr file because rVdW != rCoul.
This patch ensures that van der Waals and Coulomb radii
are always equal with Verlet pair-lists. Fixes #1460. Thanks
to Joao Rodrigues for reporting the issue!
Change-Id: I5ef30e71a35cd83838040057e16e52e09ea82e9a
This patch fixes an issue that can occur when using g_tune_pme
with a Verlet pair-list .tpr input file. If the .tpr itself has
large cutoffs (e.g. 1.2 nm) and one asks g_tune_pme to scale
_down_ the Coulomb radius, the van der Waals radius is not
scaled down with the Coulomb radius (only upscaling worked).
One ends up with an unusable .tpr file because rVdW != rCoul.
This patch ensures that van der Waals and Coulomb radii
are always equal with Verlet pair-lists. Fixes #1460. Thanks
to Joao Rodrigues for reporting the issue!
Change-Id: I5ef30e71a35cd83838040057e16e52e09ea82e9a
| src/tools/gmx_tune_pme.c | diffblobblamehistory |