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(parent: 43a02a4) | patch
Enable terminus-specific atom translation
authorErik Lindahl <erik@kth.se>
Mon, 23 Jun 2014 22:28:15 +0000 (00:28 +0200)
committerErik Lindahl <erik@kth.se>
Mon, 23 Jun 2014 22:41:00 +0000 (00:41 +0200)
commit9ad93f079e93de33fc301691e589e7e55d011d4e
tree10e2eccbc11e4ebdabf22ea4a78b04707e5e5cc3tree | snapshot
parent43a02a476131046c3f1544796c66052e61d6bb72commit | diff
Enable terminus-specific atom translation

By adding protein-nterm and protein-cterm classes for atom
name translation in xlateat.dat we now avoid replacing
names such as O2 in non-standard amino acids. This patch
also corrects a cosmetic issue in the number of residues
claimed to be found in each chain by pdb2gmx.

Fixes #567.

Change-Id: I5956991e3ff3e5e1202330a857fd773f9e9b6945
share/top/xlateat.dat diff | blob | history
src/gromacs/gmxpreprocess/pdb2gmx.c diff | blob | history
src/gromacs/gmxpreprocess/xlate.c diff | blob | history
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