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Bug #1460

g_tune_pme scalevdw not working for rcoulomb values smaller than original

Added by João Rodrigues over 3 years ago. Updated over 3 years ago.

Status:
Closed
Priority:
Low
Category:
analysis tools
Target version:
Affected version - extra info:
4.6.5
Affected version:
Difficulty:
uncategorized
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Description

Consider the following command: g_tune_pme -s topol.tpr -rmin 1.0 -rmax 1.4

If topol.tpr was generated with an mdp file containing a rcoulomb of 1.2, all the test runs made by g_tune_pme with a cutoff between rmin and 1.2 will fail because rvdw is not scaled properly. The scaling is only working for values larger than the original cutoff.

A better explanation here: https://mailman-1.sys.kth.se/pipermail/gromacs.org_gmx-users/2014-March/087863.html

Associated revisions

Revision 352dc437 (diff)
Added by Carsten Kutzner over 3 years ago

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

History

#1 Updated by Gerrit Code Review Bot over 3 years ago

Gerrit received a related patchset '1' for Issue #1460.
Uploader: Carsten Kutzner ()
Change-Id: I5ef30e71a35cd83838040057e16e52e09ea82e9a
Gerrit URL: https://gerrit.gromacs.org/3267

#2 Updated by Carsten Kutzner over 3 years ago

  • Status changed from New to Resolved
  • % Done changed from 0 to 100

#3 Updated by Carsten Kutzner over 3 years ago

  • Status changed from Resolved to Closed

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