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update for fix gle docs from michele ceriotti

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Axel Kohlmeyer
2017-04-18 17:07:28 -04:00
parent 25e8ed63a2
commit dfa9815246
1 changed files with 5 additions and 4 deletions
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doc/src/fix_gle.txt
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@ -67,9 +67,10 @@ target value as the {Tstart} and {Tstop} arguments, so that the diffusion
matrix that gives canonical sampling for a given A is computed automatically. matrix that gives canonical sampling for a given A is computed automatically.
However, the GLE framework also allow for non-equilibrium sampling, that However, the GLE framework also allow for non-equilibrium sampling, that
can be used for instance to model inexpensively zero-point energy can be used for instance to model inexpensively zero-point energy
effects "(Ceriotti2)"_#Ceriotti2. This is achieved specifying the effects "(Ceriotti2)"_#Ceriotti2. This is achieved specifying the {noneq}
{noneq} keyword followed by the name of the file that contains the keyword followed by the name of the file that contains the static covariance
static covariance matrix for the non-equilibrium dynamics. matrix for the non-equilibrium dynamics. Please note, that the covariance
matrix is expected to be given in [temperature units].
Since integrating GLE dynamics can be costly when used together with Since integrating GLE dynamics can be costly when used together with
simple potentials, one can use the {every} optional keyword to simple potentials, one can use the {every} optional keyword to
@ -148,7 +149,7 @@ dpd/tstat"_pair_dpd.html, "fix gld"_fix_gld.html
1170-80 (2010) 1170-80 (2010)
:link(GLE4MD) :link(GLE4MD)
[(GLE4MD)] "http://epfl-cosmo.github.io/gle4md/"_http://epfl-cosmo.github.io/gle4md/ [(GLE4MD)] "http://gle4md.org/"_http://gle4md.org/
:link(Ceriotti2) :link(Ceriotti2)
[(Ceriotti2)] Ceriotti, Bussi and Parrinello, Phys Rev Lett 103, [(Ceriotti2)] Ceriotti, Bussi and Parrinello, Phys Rev Lett 103,