[gmx-users] Load GROMACS trajectory with atom types and water in VMD

Mark Abraham mark.j.abraham at gmail.com
Thu Sep 24 22:43:30 CEST 2015


You can get what is in the structure file, and that is all. Since the atom
name is not the name of the force-field atom type, I don't think you can do
what you want. It is likely that whatever you were planning to do with atom
types you can do with the VMD selection syntax.


On Thu, Sep 24, 2015 at 10:28 PM Ebert Maximilian <m.ebert at umontreal.ca>

> Dear list,
> I am not sure if this is a question for the VMD or GROMACS mailing list.
> However, I try to load a trr/xtc trajectory into VMD and want to keep the
> atom types. Since top and tpr files are not an input for VMD the atom type
> and name is the same as the structure file is PDB or GRO. I also tried
> top2psf but I guess since I have water and need the water in the trajectory
> I can’t use the script. Any idea how I could load the atom types?
> Thank you very much.
> Max
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