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(parent: 3ec882b) | patch
Fixing the constraint dhdl term in shake
authorMichael Shirts <michael.shirts@virginia.edu>
Sun, 26 May 2013 14:22:09 +0000 (10:22 -0400)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 30 May 2013 08:19:17 +0000 (10:19 +0200)
commit714b43e235bf3ca67ebbe73bf5d267e1bf352b7b
tree54988331204736a5f64875081db5567e73cb4a1dtree | snapshot
parent3ec882b8ec644943b15455e5e803a3a009cd686dcommit | diff
Fixing the constraint dhdl term in shake

Addresses and corrects new issues with #1255,
with additional comments explaining what else
may need to be done in the future to make sure
that the theory of the changes are completely
correctly founded.  See the redmine entry #1255
to see the numerical validation of the current choices.
Also adds possible missing constraint dHdl contribution.
Fixes #1268

Change-Id: Ibe3980c2e265cced49b03b966e02143c5cf9f07c
src/kernel/md.c diff | blob | history
src/mdlib/force.c diff | blob | history
src/mdlib/shakef.c diff | blob | history
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