New coulomb pair style and QEq fix implementing CTIP as an alternative to could/streits (Gabriel Plummer ,NASA Ames Research Center) PR#4181 New fix qtpie/reaxff that implements the QTPIE charge equilibration algorithm for ReaxFF (Navraj S Lalli, Imperial College London and Efstratios M Kritiko...
The \textit{fix temp/berendsen} rescales the velocities of the atoms to force the temperature of the system to reach the desired value of $1~\text{K}$, and the SHAKE algorithm is used in order to maintain the shape of the water molecules. Let us also create images of the system and...
Search or jump to... Search code, repositories, users, issues, pull requests... Provide feedback We read every piece of feedback, and take your input very seriously. Include my email address so I can be contacted Cancel Submit feedback Saved searches Use saved searches...
\captionsetup[algorithm]{% labelfont={bf},font=small,labelsep=period, justification=raggedright,singlelinecheck=false} \newcommand\fs@notopruled{\def\@fs@cfont{\bfseries}\let\@fs@capt\floatc@ruled \def\@fs@pre{}% \hrule height.8pt depth0pt \kern2pt}% \def\@fs@post{} %...