X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=doc%2F3.2.1%2Flatex%2Fclusterman.tex;h=08755e301413dd0b0169a458c2731d9417af83aa;hb=7dd2a0723a7ee82fbdde6aecb5cbbf488130becb;hp=65b38af9060635368ba3cbf1683c2c12ba36e16a;hpb=0941412b97a571e4389e751d57f0714259566599;p=unres.git diff --git a/doc/3.2.1/latex/clusterman.tex b/doc/3.2.1/latex/clusterman.tex index 65b38af..08755e3 100644 --- a/doc/3.2.1/latex/clusterman.tex +++ b/doc/3.2.1/latex/clusterman.tex @@ -353,6 +353,13 @@ Instead of IOPT=1, MINTREE and instead of IOPT=2 MINVAR can be specified \item{PUNCH\_DIST} -- if present, the upper-triangle of the distance matrix will be printed to a file. + +\item{NSAXS} -- number of distance-distribution bins corresponding to to SAXS +restraints (to be included in further section of the input). + +\item{SCAL\_RAD} -- scaling factor of sidechain radii in calculating Gaussian-smoothed distance distribution. + +\item{BOXX, BOXY, BOXZ} - periodic-box dimensions. \end{description} \subsubsection{Energy-term weights and parameter files} @@ -398,6 +405,8 @@ Instead of IOPT=1, MINTREE and instead of IOPT=2 MINVAR can be specified \item{SCAL14} (0.4) -- scaling factor of 1,4-interactions +\item{WSAXS=number} (real) (1.0d0) -- weight of the maximum-likelihood SAXS-restraint term. + \end{description} \subsubsection{Molecule information}