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(parent: dbf38ec) | patch
Warn if using nsteps=0 without continuation=yes
authorErik Lindahl <erik@kth.se>
Sun, 22 Jun 2014 22:01:47 +0000 (00:01 +0200)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Mon, 23 Jun 2014 08:47:22 +0000 (10:47 +0200)
commitf3c4bd6b911505085e9b397b358a6b1336feeff1
tree56d01fc8156d70cec43c4f3f2cb8fe478b670b87tree | snapshot
parentdbf38ec430054a717d5bcc504d27f2f0827e664dcommit | diff
Warn if using nsteps=0 without continuation=yes

To achieve true single-point energy evaluations for a structure
we should not constrain the initial conformation. This is
typically done by settings nsteps=0, so grompp now warns if this
is used while keeping continuation = no (the default).

Fixes #1231.

Change-Id: I4e65b66f6535da4206e7dbd5f7769a33c94ec12d
src/gromacs/gmxpreprocess/readir.c diff | blob | history
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