Questions tagged [vmd]

VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems using 3-D graphics and built-in scripting. VMD supports computers running MacOS X, Unix, or Windows, is distributed free of charge, and includes source code.

VMD is designed for modeling, 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 a molecule: simple points and lines, CPK spheres and cylinders, licorice bonds, backbone tubes and ribbons, cartoon drawings, and others. VMD can be used to animate and analyze the trajectory of a molecular dynamics (MD) simulation. In particular, VMD can act as a graphical front end for an external MD program by displaying and animating a molecule undergoing simulation on a remote computer.

Homepage of VMD is http://www.ks.uiuc.edu/Research/vmd/

Main developer is University of Illinois at Urbana-Champaign

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How to calculate the average of each column with Tcl script

I need to calculate the average of each column with a tcl script from a text file please help me Frame Time Elec VdW Nonbond Total 0 0 -216.63 -16.0174 -232.647 -232.647 1 1 -196.786 -28.6093 …
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finding difference between list elements in Tcl

I am a beginner in using Tcl. I am using it as VMD (molecular visualization) software uses it as a scripting language. I have a list of co-ordinates of atom positions for a protein like: {{1 2 3} {7 9 13}, ...} I have a separate list of the same…
Roni Saiba
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Controlling external program with python

for my studies I need to process a lot of data. The data needs to be analyzed by a program called VMD and should finally be stored in an excel sheet. My aim is to automate the whole process instead of copy pasting all the different files. I am a…
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File is not shown in the folder generated via tcl script

I am trying to write a file using tcl scripting (Via VMD). when I type command "dir" on tk/tcl console, it shows file name which I am trying to generate. But when I tried to open that file manually in that working directory folder, it is not even…
iqra khan
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trying to find out permeation events in each pore of AQP protein embedded in lipid bilayer through VMD

My project is based on MD simulation analysis on a system containing water box and lipid bilayer containing Aquaporin embedded in it. Simulations of timestep 150 ns is performed on this system to study the analysis of water permeation and flow…
iqra khan
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How to pass integers to tcl procedure in vmd

I am new in tcl programming and I need to write a script for vmd that calculates two distances between two couples of atoms and print them in an output file. I do not understand why measure can not take atom_1, etc. This is my script and thank you…
Jonny_92
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TCL script to go through all folders in a directory and perform a function

File structure File1 test.pdb xyz.txt File2 test.pdb xyz.txt File3 test.pdb xyz.txt I want to loop in through all folders in the directory and run the following code which is in textfile autopsf.tcl on Tk console : package require…
shome
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How do I set representations properly in .vmdrc for VMD

I'm trying to setup default representations on load, and currently have added the following to the default .vmdrc file. display depthcue off color Display Background white display projection orthographic mol default color {index} mol default style…
Will
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Tcl error wrong # args: should be "set varName ?newValue?"

I tried to run the following Tcl script and got the error: wrong # args: should be "set varName ?newValue?" What does this mean? Note: The script includes terms specific to VMD progra set dir plugins/noarch/tcl/vmdICE1.0 source $dir pkgIndex.tcl…
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Rotation matrix of ligand in vmd

I am trying to get rotation matrix of ligand to find Euler angles using VMD software. Using measure inertia command I can get principal axes of rotation. How can I form rotation matrix from normalized principal axes? In one paper I found that some…
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C: I need to iterate through an array of structs, but I keep getting an error for an incorrect checksum. How do I fix this?

The error message is "incorrect checksum for freed object - object was probably modified after being freed." This is the function that is giving me trouble. 'npart' and 'parts' are global variables. 'npart' is an int while 'parts' is an array of…
SpacemanSpiff
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Appending data from a function into a File

I have written the code below to create a function that creates a file of N particle positions in the file .xyz format which can be used to display particle trajectories. However I am a little unsure of a few things. Firstly, I want to create and…
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Colouring individual isosurfaces in VMD outside the predefined colours

How can I colour multiple isosurfaces different colours in a TCL VMD script without having to use the predefined colours (e.g. iceblue, lime, mauve etc...)? Ideally this would involve using RGB colours and cannot involve changing the definition of…
Matt Ellis
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VMD + Bash scripting

Need some helps cause I'm a newbie. My question is, how can we incorporate VMD command into bash script. I've tried doing that, but the script just stop whenever VMD finish. Any advice? Example: sed -i s/t912/g 4x2ns-tra* sed -i s/TR912/g…
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Difference tcl script tkconsole to load gro file in VMD

My problem is simple: I'm trying to write a tcl script to use $grofile instead writing every time I need this file name. So, what I did in TkConsole was: % set grofile "file.gro" % mol load gro ${grofile} and, indeed, I succeeded uploading the…
Auwreath
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