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News & Updates New Script Center Of Mass has been re-written to calculate either the center-of-geometry or (mass-weighted) center-of-mass for a given selection and represents that selection as a pseudoatom (rather than a CGO sphere). This script provides three improvements to the previous script: 1) The real center-of-mass can be calculated based on a table of atomic masses, 2) pseudoatoms are used to represent the center-of-mass which, unlike CGO spheres, can be used to measure distances, angles, etc, 3) The COM/COG calculator is written as an independent function which can be called as "get_com". New Script Jump is a tool for jumping from one frame to another when you have a movie, MD simulation, or multiple models loaded into PyMOL. New Scripts ResDe is a suite of programs designed to assist crystallographers in defining user defined hydrogen bond distance restraints, which can be helpful when refining low-resolution structures. New Script See BiologicalUnit, for a workaround to the buggy Symexp command or if you just want to learn more about symmetry expansion in PyMOL. New Script See Supercell, the new script for making XxYxZ supercells. New Script See Split_Object_Along_Axis, for a script that allows one to select a bond, and then generate 2 selections: one for the selection of all atoms that are on one side of this bond, and the other selection for the atoms on the other side of the bond. New Script See Consistent_View/_Map_Inspect, which is a toolkit for rapidly inspecting multiple maps and models. Server updates The underlying servers upon which the PyMOLWiki runs were upgraded over the weekend. We are now fully functional. A deep thanks to BitGnome for donating time and hardware for the PyMOL project. fetch_host setting Fetch_Host has been added to allow users to download PDBs from their PDB server (pdb, pdb euro, or pdb japan) of choice. Fetch Fetch has been updated to also load electron density maps. Schrodinger Buys PyMOL Schrodinger has purchased PyMOL. Development, support and open-source fun to continue! Read about the sale. User Movie One of our users has posted another interesting movie, images from which were created with PyMOL. New setting surface_cavity_mode to change how PyMOL displays cavities. Search fixed. Thanks to a eagle-eyed user, our search has been fixed. Please let us know if you have any search-related problems. New Command Cache—stores information on structures, so we don't have to recompute them. Warren News about Warren DeLano's passing may be read on Warren's memorial page. Setting Fetch_Path—Sets the default path for the fetch command. New Script SelInside—Creates a custom selection of all atoms spatially inside some user-defined box.

Did you know... Smooth Smooth performs a window average of coordinate states. Usage smooth [ selection [, passes [, window [, first [, last [, ends]]]]]] # for example, smooth and object with 30 passes and # a window size of 100. smooth myObj, 30, 100 ends = 0 or 1: controls whether or not the end states are also smoothed using a weighted asymmetric window To see smooth in context see this ..→

A Random PyMOL-generated Cover. See Covers.