VMD-L Mailing List

From: Raman Preet Singh (ramanpreetsingh_at_hotmail.com)
Date: Mon Oct 16 2023 - 02:18:14 CDT

Dear VMD Users,

I am developing a script to generate Gromacs input files (.gro and .itp) for a large structure. This involves testing the output files for accuracy.

Let's say the default filename that the script generates is structure.gro. When I load structure.gro file, the atom positions can be seen. When I make any corrections to the script or generate the structure with a different set of parameters, a new structure.gro is generated and replaces the previous structure.gro file. However, the previous structure remains loaded in VMD and I have to manually delete the loaded structure and then load the new structure.gro file. Since the filenames are the same, is it possible to dynamically update the structure in VMD so I can have a look after every change is made in the script or in the input parameters and avoid the load-delete-load cycle.

A related question is: is there an easy way to load Gromacs itp or top file for bond information much like VMD reads from a psf file?

Thanks,
Raman

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