Hello, I am a researcher using DESMOND to run molecular dynamics simulations of protein-DNA interactions. However, I and others in my lab are most comfortable viewing trajectories and creating images in UCSF chimera. Is there a way to export DESMOND trajectories in a format that Chimera can open, either from maestro or some intermediate program like VMD? Thanks, Shriyash Upadhyay
Hi Shriyash, Chimera can read Maestro files, but not as a trajectory — I believe you will get a very large number of separate models. Using VMD as an intermediary looks like if would work. You can write a DCD file as per: http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/12717.html <http://www.ks.uiuc.edu/Research/vmd/mailing_list/vmd-l/12717.html> You can also write the corresponding PSF with Extensions Modeling Automatic PSF Builder, though you might need to have started from a PDB file — i’m not sure. There’s a tutorial here: Generating a Protein Structure File (PSF) <http://www.ks.uiuc.edu/Training/Tutorials/namd/namd-tutorial-html/node6.html> —Eric Eric Pettersen UCSF Computer Graphics Lab
On Jul 27, 2017, at 9:46 AM, Shriyash Upadhyay <shriyash.upadhyay@gmail.com> wrote:
Hello,
I am a researcher using DESMOND to run molecular dynamics simulations of protein-DNA interactions. However, I and others in my lab are most comfortable viewing trajectories and creating images in UCSF chimera. Is there a way to export DESMOND trajectories in a format that Chimera can open, either from maestro or some intermediate program like VMD?
Thanks, Shriyash Upadhyay _______________________________________________ Chimera-users mailing list: Chimera-users@cgl.ucsf.edu Manage subscription: http://plato.cgl.ucsf.edu/mailman/listinfo/chimera-users
participants (2)
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Eric Pettersen
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Shriyash Upadhyay