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(parent: 517baac) | patch
Write atom masses and partial charges to TNG
authorMagnus Lundborg <lundborg.magnus@gmail.com>
Tue, 13 Jun 2017 15:04:10 +0000 (17:04 +0200)
committerMagnus Lundborg <magnus.lundborg@scilifelab.se>
Tue, 3 Oct 2017 09:33:26 +0000 (11:33 +0200)
commit635dd15401d736245a540f9295566633d2f55357
treec6654969401721d35d947bc26756d5f919ec3a50tree | snapshot
parent517baaca7e13168750e7dd32794615442e25c646commit | diff
Write atom masses and partial charges to TNG

B states of molecules are not yet written. Data blocks for that
must be added to TNG first.
'gmx dump' will print atom masses and partial charges along
with the molecule, if the data is available. No other utilities
use the data yet.

Refs #2188.

Change-Id: I7dd80d7b6281b2c3710fb541fa3cee6fbdcb2256
src/gromacs/fileio/tngio.cpp diff | blob | history
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