                        README file for VMD 1.9.4
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What is VMD?            See also http://www.ks.uiuc.edu/Research/vmd/
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  VMD is designed for the visualization and analysis of biological
systems such as proteins, nucleic acids, lipid bilayer assemblies,
etc.  It may be used to view more general molecules, as VMD can read
standard Protein Data Bank (PDB) files and display the contained
structure.  VMD provides a wide variety of methods for rendering and
coloring molecule.  VMD can be used to animate and analyze the trajectory 
of molecular dynamics (MD) simulations, and can interactively manipulate
molecules being simulated on remote computers (Interactive MD).

VMD has many features, which include:
  o No limit on the number of molecules, atoms, residues or
    number of trajectory frames, except available memory.

  o Many molecular and volumetric rendering and coloring methods.

  o Extensive atom selection language with boolean and algebraic operators, 
    regular expressions, distance based selections, and more.

  o Extensive graphical and text interfaces to Tcl, Tk, and Python 
    to provide powerful scripting and analysis capabilities.

  o High-quality interactive on-screen rendering using ray tracing and
    OpenGL programmable shading on advanced graphics accelerators.

  o Stereoscopic display with shutter glasses, autostereoscopic flat panels,
    anaglyph stereo glasses, and side-by-side stereo viewing.

  o 3-D interactive control through the use of joysticks, Spaceballs,
    haptic devices and other advanced input devices, with support for
    Virtual Reality Peripheral Network (VRPN).

  o An extensible plugin-based file loading system with support for
    popular formats such as AMBER, CHARMM, Gromacs, NAMD, PDB, X-PLOR,
    and many others, as well as automatic conversion through Babel. 

  o Export displayed scene to external scene file formats including POV-Ray, 
    Raster3D, RenderMan, Tachyon, Wavefront OBJ, as well as STL, VRML2, or
    X3D files for 3-D printing.

  o Integration of multiple sequence alignment and evolutionary 
    analysis tools, in the form of the Multiseq plugin and its
    related toolset.

  o Perform interactive molecular dynamics (IMD) simulations using 
    NAMD, Protomol, or other programs as simulation back-ends.    

  o Integration with the program NAMD, a fast, parallel, and scalable
    molecular dynamics program developed in conjunction with VMD.
    See the NAMD page for details: http://www.ks.uiuc.edu/Research/namd

What's new in VMD 1.9.4?
------------------------
  New platform support:
    o Support for NVIDIA Volta and Turing GPUs (Tesla V100, Titan V, RTX).
    o Support for Intel Skylake and other CPUs with AVX-512 vector units
      http://www.ks.uiuc.edu/Research/vmd/vmd-1.9.4/avx512.html
    o Support for IBM POWER9 CPUs and the new "Witherspoon" compute nodes
      incorporating NVIDIA Tesla V100 GPUs (Volta) attached via NVLink,
      for ORNL Summit, and LLNL Sierra:
      http://dx.doi.org/10.1007/978-3-319-46079-6_14
    o Support for a wider range of ARM processors.
 
  New Features and Performance Improvements
    o New interfaces for editing colors and color scales.
    o High-performance analysis of biomolecular container properties:
      http://dx.doi.org/10.1021/acs.jcim.9b00324
    o psfgen now supports construction of up to two-billion atom systems
    o New support for multi-billion voxel tomograms and density maps
    o New GPU-accelerated density map segmentation features
    o New rigid body map alignment features for MDFF
    o Updated QwikMD integrative MD simulation tool guides users in 
      preparing, running, and analyzing MD simulations:
      http://dx.doi.org/10.1038/srep26536
      http://www.ks.uiuc.edu/Research/qwikmd/
    o Faster TachyonL-OptiX GPU-accelerated ray tracing engine
      supports rendering of VR movies for YouTube with display
      by Google Cardboard, GearVR, Oculus Rift, etc:
      http://dx.doi.org/10.1016/j.parco.2015.10.015
      The new version also speeds up high quality image and movie renderings, 
      particularly for scenes using ambient occlusion lighting and shadows:
      http://dx.doi.org/10.1145/2535571.2535595
      http://dx.doi.org/10.1109/IPDPSW.2016.121
    o Updated TachyonL-OSPray ray tracing engine for Intel x86 CPUs
      provides high quality image and movie renderings, 
      particularly for scenes using ambient occlusion lighting and shadows.
      http://dx.doi.org/10.1109/TVCG.2016.2599041
    o VMD supports off-screen OpenGL rendering with both traditional
      GLX (with a windowing system) and with EGL (without a windowing system), 
      enabling large scale parallel visualization runs on "headless" 
      clouds, clusters, and petascale computers, using the 
      "-dispdev openglpbuffer" flag:
      http://dx.doi.org/10.1109/IPDPSW.2016.127

  New plugins
    o New Colvars Dashboard plugin
    o New binding free energy estimator (BFEE) plugin 
    o New ModelMaker plugin for modeling missing structures using Rosetta

  Other updates and improvements
    o Improved the speed and robustness of the QuickSurf representation for 
      display of very large all-atom biomolecular complexes such as viruses,
      and improved support for coarse grained and lattice-based models.
    o Fast GPU-accelerated quality-of-fit cross correlation enables 
      analysis of results from molecular dynamics flexible fitting (MDFF) 
      and other hybrid structure determination methods:
      http://dx.doi.org/10.1039/C4FD00005F
      http://dx.doi.org/10.1007/978-3-319-46079-6_14
    o VMD includes a built-in implementation of the collective variables
      feature also implemented in NAMD, enabling easier preparation 
      and analysis of NAMD simulations using collective variables:
      http://dx.doi.org/10.1080/00268976.2013.813594
    o Built-in support for parallel analysis and visualization using
      MPI, with VMD "parallel" commands:
      http://dx.doi.org/10.1109/XSW.2013.10
      http://dx.doi.org/10.1109/HPTCDL.2014.7
    o FFTK: The Force Field Toolkit (FFTK) plugin is a set of tools 
      that aid users in the development of CHARMM-compatible force 
      field parameters, including: charges, bonds, angles, and dihedrals
      http://www.ks.uiuc.edu/Research/vmd/plugins/fftk/
    o Bendix: calculates and visualizes both dynamic and static 
      helix geometry, and abstracts helices without sacrificing conformation:
      http://sbcb.bioch.ox.ac.uk/Bendix/

    o colorscalebar plugin: Updated to produce much higher quality
      images when rendered with new interactive ray tracing engines
    o dipwatch plugin: Updated to allow time-varying atom selections
    o MDFF plugin: updated to use new built-in VMD volumetric data 
      processing features for higher performance
    o PLUMED plugin: Updated to the latest release.
    o solvateplugin: improved numerical behavior for custom solvents
    o Updated support for compilation of VMD with Tcl 8.6.x

  New and improved file import and export
    o ccp4plugin: support for several more tomography voxel formats,
      and enhanced handling of very large multi-billion voxel tomograms.
    o DCD plugin: added support for trajectories with more than 2^30 atoms,
      expresses non-periodic unit cells with cell side lengths set to zero,
      corrected various console diagnostic messages
    o gromacsplugin: corrected handling of "empty" timestep records,
      corrected formatting of .gro files with more than 100,000 atoms
    o jsplugin: updated to use new molfile plugin APIs for 
      runtime caller/plugin determination of page-aligned I/O capability 
    o parm7plugin: Robin Betz's patch for corrected handling of 
      the atomic element guessing to use the atomic number field rather
      than the atomic mass field in the input prmtop file, for
      correct behavior when hydrogen mass repartitioning is in use.
    o pdbxplugin: added initial support for Integrative Hybrid Model
      data types that VMD knows how to support, many performance and
      diagnostic improvements and bug fixes.
    o rst7plugin: Updated file writing code to obtain correct behavior
      when processed by the Fortran-based AMBER reader code.
    o tinkerplugin: Applied patch from James Graham to correctly handle 
      parsing of Tinker arc files that contain simulation periodic 
      cell information.
    o vtkplugin: New VTK grid reader plugin
    o webpdbplugin: updated the webpdb plugin to adapt the 
      automatic PDB download to the new layout of the RCSB PDB web site, 
      since the old URLs no longer function.

  User documentation updates
    o Minor improvements and corrections to the VMD User's Guide,
      added documentation for new commands, graphical representations,
      and environment variables.
 
  Bug fixes and small improvements
    o Updated the VMD copy of WKFThreads from the latest version of Tachyon.
    o updated nanotube plugin parameter handling
    o msmsplugin: fixed a small title string memory leak
    o plyplugin: dead code elimination
    o vaspoutcarplugin: corrected internal string handling code.
    o vaspposcarplugin: corrected internal string handling code.

Known bugs
----------
  Visit the VMD page for information on known bugs, workarounds, and fixes:
    http://www.ks.uiuc.edu/Research/vmd/


Cost and Availability
---------------------
  VMD is produced by the The Theoretical and Computational Biophysics Group,
an NIH Biomedical Technology Research Center for Macromolecular Modeling 
and Bioinformatics, that develops and distributes free, effective tools 
(with source code) for molecular dynamics studies in structural biology.
For more information, see:
  http://www.ks.uiuc.edu/Research/cloud/
  http://www.ks.uiuc.edu/Research/gpu/
  http://www.ks.uiuc.edu/Research/mdff/
  http://www.ks.uiuc.edu/Research/namd/
  http://www.ks.uiuc.edu/Research/vmd/

The VMD project is funded by the National Institutes of Health
grant number NIH P41-GM104601.


Disclaimer and Copyright
------------------------
  VMD is Copyright (c) 1995-2018 the Board of Trustees of the 
University of Illinois and others.  The terms for using, copying, 
modifying, and distributing VMD are specified in the file LICENSE.

The authors request that any published work which utilizes VMD 
includes a reference to the VMD web page:
  http://www.ks.uiuc.edu/Research/vmd/

and/or the following reference:
  Humphrey, W., Dalke, A. and Schulten, K., "VMD - Visual Molecular
  Dynamics", J. Molec. Graphics, 1996, vol. 14, pp. 33-38.


Documentation
-------------
  The VMD Installation Guide, User's Guide, and Programmer's Guide 
are available which describe how to install, use, and modify VMD.  
All three guides are available from the main web site.
Online help may be accessed via the "Help" menu in the main VMD window 
or by typing help in the VMD command window.  This will bring up the VMD
quick help page in a browser, and will lead you to several other VMD help 
files and manuals. 


Quick Installation Instructions
-------------------------------
Detailed instructions for compiling VMD from source code
can be found in the programmer's guide.

The Windows version of VMD is distributed as a self-extracting 
archive, and should be entirely self explanatory.  

The native MacOS X version of VMD is packaged as a disk image and is
extracted by opening the disk image, and dragging the "VMD" application
contained inside into an appropriate directory.

For quick installation of the binary distribution for Unix do the following:
  1) Uncompress and untar the distribution into a working directory,
     being sure to do this and subsequent steps as a non-root user.  
     In this working directory, there are several subdirectories such 
     as bin, src, doc, data, as well as this README and a configure script.  
     Change to this working directory after the unpacking is complete.

  2) Edit the file 'configure'; change the values for
     the $install_library_dir and $install_bin_dir to a directory in 
     which vmd data files and executables should be installed, be sure
     that you installing into a clean target directory and not overwriting
     an existing version of VMD (which would otherwise give problems):

     $install_bin_dir is the location of the startup script 'vmd'.  
     It should be located in the path of users interested in running VMD.

     $install_library_dir is the location of all other VMD files.  
     This included the binary and helper scripts.  It should not be 
     in the path.

  3) A Makefile must be generated based on these configuration variables
     by running "./configure". 

  4) After configuration is complete, cd to the src directory,
     become root or use sudo if necessary, e.g., for installation 
     of VMD into /usr/local or other permission-protected system directories,
     and type "make install".  This will install VMD in the two
     directories listed above.  Note that running "make install" 
     twice will print error messages because you are attempting to 
     overwrite some read-only files.  Similarly, if you have incorrectly
     specified the target installation directories or attempt to overwrite
     an existing VMD installation, you will get error messages.

  5) When installed, type 'vmd' to start (make sure the
     $install_bin_dir directory is in your path).


Required Libraries
------------------
  VMD requires several libraries and programs for various of its functions.
In particular, it uses GL or OpenGL based 3-D rendering, and will require
that you have the appropriate GL or OpenGL libraries on your system.  
Other programs are required by some of VMD's optional features.
Please visit the VMD web site for more information:
  http://www.ks.uiuc.edu/Research/vmd/

For problems, questions, or suggestions, send e-mail to 'vmd@ks.uiuc.edu'.
  VMD Development Team
  Theoretical and Computational Biophysics Group
  University of Illinois and Beckman Institute
  405 N. Matthews
  Urbana, IL  61801
  TBG: http://www.ks.uiuc.edu/
  VMD: http://www.ks.uiuc.edu/Research/vmd/


README for VMD; last modified October 7, 2021 by John E. Stone


