grompp_mdrun is not creating "output_tpr_path"

Question

grompp_mdrun is not creating "output_tpr_path"

Closed this issue a year ago · 3 comments

I think grompp_mdrun is using a temporal unique folder into which "internal.tpr" is written. Instead of creating the .tpr file in the corresponding step folder. Due to this, if one needs to image the trajectory afterwards with gmx_image, the .tpr file is not found in the corresponding step folder.

Answer 1 · 2023-05-16T14:52:43.000Z

This issue is stale because it has been open for 30 days with no activity. If there is no more activity in the following 14 days it will be automatically closed.

Answer 2 · 2023-05-31T02:45:21.000Z

This issue was closed because it has been inactive for 14 days since being marked as stale.

Answer 3 · 2023-09-08T09:07:41.000Z

I will recommend to use grompp and mdrun as different blocks. Anyway now if the output_tpr_path argument is used it will be written in the correct destination.