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multiscale
lammps
Commits
671876ef
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Commit
671876ef
authored
6 years ago
by
Axel Kohlmeyer
Committed by
GitHub
6 years ago
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Make the description of global properties more explicit
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16697fc4
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doc/src/fix_restrain.txt
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doc/src/fix_restrain.txt
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671876ef
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@@ -187,10 +187,11 @@ added forces to be included in the total potential energy of the
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@@ -187,10 +187,11 @@ added forces to be included in the total potential energy of the
system (the quantity being minimized), you MUST enable the
system (the quantity being minimized), you MUST enable the
"fix_modify"_fix_modify.html {energy} option for this fix.
"fix_modify"_fix_modify.html {energy} option for this fix.
This fix computes a global scalar and vector of length 3, which can be
This fix computes a global scalar and a global vector of length 3, which
accessed by various "output commands"_Section_howto.html#howto_15. The
can be accessed by various "output commands"_Section_howto.html#howto_15.
scalar is the potential energy for all the restraints as discussed above.
The scalar is the total potential energy for {all} the restraints as
The vector values are the following global quantities:
discussed above. The vector values are the sum of contributions to the
following individual categories:
1 = bond energy
1 = bond energy
2 = angle energy
2 = angle energy
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