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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VMD terminates simulation before completion

I am trying to run a 1 ns simulation using VMD/NAMD on top of my 200 ps simulation, so I set the program to run 800000 with a timestep of 1. However, the next day (it took about 12 hours) it was complete, but I only had ~16500 frames. Anyone know…
C.A.B.
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Tcl nested loop: wrong # args: should be "for start test next command"

I am trying to do a nested loop, but I'm getting the error message "wrong # args: should be "for start test next command". What does this mean, and could someone please help me find what is wrong with my code? Note: I'm running the code in Virtual…
melona
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Unable to visualize in VMD as well as in xmgrace

I am new to computational biology. I am using grimaces for simulating a protein. I tried visualising the protein in VMD, but failed. VMD opens, but when I select the .pdb file and click on upload, I can't see the protein. Similarly, I could create…
Raag Saluja
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Installing VMD with python support on MAC

I have been trying to install VMD1.9.2 on a Macbook with python support but have not been able to. It seems to me that the packaged .dmg file for VMD comes without Python support. I have used the command vmdinfo options to find the options my VMD is…
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High CPU usage, shutdowns and "invalid command name "26.774817104116487""?

I am running a code with tk console in VMD (Visual Molecular Dynamics). The first problem I encountered was that the code took up too much of my computer's processing power and caused VMD to shut down. I think this is because I was having it print…
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ImportError When Attempting to Use VMD After Installation

I recently attempted to use the Variational Mode Decomposition (VMD) package in Python. After successfully installing the package with the command pip install vmd, I tried to import it into my project using from vmd import VMD. Unfortunately, this…
kochar
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vmd-1.9.4a57 compile error: typedef redefinition with different types ('void' vs 'struct Tcl_Interp') - typedef void Tcl_Interp;

I'm compiling vmd-1.9.4a57 on macos 12 (ventura) but can't get rid of this problem: Compiling colvarproxy_vmd.C --> colvarproxy_vmd.o ... clang: warning: argument unused during compilation: '-L/opt/local/lib'…
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VMD write dcd as pdb for any number of frames

I am trying to save a dcd file into a pdb file with VMD. I will be using this .tcl file for several dcd files with different numbers of frames, so I want to make a variable n_frames for the total number of frames, to write the pdb beginning at 0 and…
user19619903
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Memory issue when calculating a huge matrix in VMD's TCL - malloc: can't allocate region

I wrote a *.tcl script for calculation of the pairwise RMSD between trajectory's frames (n=5000) using VMD in text mode (command line). However, when I run the script (vmd -dispdev text -e distmatrix.tcl) on the terminal, after processing couple of…
Nikola
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How can I load pdb file varying in number of atoms?

I'm trying to visualize droplet simulation. I deleted water molecules that is far from the system of interest during the simulation. Therefore, the number of atoms decreases as model proceeds. However, VMD could not recognize such pdb file, because…
Kim
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TCL (VMD scripts) functions in python

I have access to a bunch of TCL scripts but some of them are not working fast and I want to convert some of them to python. Does anybody have any experience? ex. one of the functions that I faced problem with it is pbwithin in TCL and I do not…
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Tcl foreach loop not finding second variable

I am sure this has been asked here before but I can't seem to find any link that can help me with my particular problem. I am using tcl scripting within vmd to do a quick analysis. package require pbctools set wat [atomselect top "segid HETA"] set…
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Tcl print cwd and use it as string

I was making a small script in tcl for VMD: mol load psf run_1/structure.psf xtc run_1/postDocking_wrapped.xtc set final [atomselect top "not (water or ions or resid 1216)" frame last] $final writepdb last_frame.pdb puts "finished!" quit I wish i…
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How do I auto generate multiple VMD representations from a list of ids in tcl script

I am new to tcl. I have the basics down but I hope to get better. I have a list of lists of ids that I want to select from a molecule for visualization. I want to apply different coloring to each rep generated from each list. I have the…
newtcler
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TK/TCL console does not run full script, but works with manual input

New programmer here. I have been trying to run my script through Tk console through a VMD program which works when I copy it into tkconsole, however when I source/load my script into tkconsole, it only runs part of the script before stopping and…