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(parent: ef40a75) | patch
Fixed CMAP generation for alanine dipeptide special residue
authorErik Lindahl <erik@kth.se>
Mon, 23 Jun 2014 14:35:20 +0000 (16:35 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Sat, 28 Jun 2014 18:19:53 +0000 (20:19 +0200)
commit41c86c010941145041ba52cba4d3f6f233a01ee0
tree3dc86b946576871249691c96ee88148a64092c6ctree | snapshot
parentef40a754c64c6807f56610a40ca4e0eab68342f5commit | diff
Fixed CMAP generation for alanine dipeptide special residue

Fix CMAP to work for residues not detected as proteins, and
make sure we correctly process single-residue entries that
have residue-internal CMAP definitions. In particular, this
is important for the default alanine dipeptide special
residues (ALAD) in Charmm27.

Fixes #824.

Change-Id: I5538b26175f12dcac983491323b5b6ee303c8434
src/gromacs/gmxpreprocess/pdb2top.cpp diff | blob | history
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