Michael Bakker

2 Questions 1 Answers 0 Followers

Questions related from Michael Bakker

Are there any programs that intuitively phosphorylate PDB files?

I don't need optimization, just an inclusion of the phosphate group would be perfect! I am working on doing molecular dynamics simulations on a specific phosphorylated protein, but I am having...

08 March 2021 3,610 2 View

Is there some way to force GROMACS to run with 36 Open MP threads?

The computational cluster I have been submitting jobs is switching clusters from one that supports 24 ncpus to 36 ncpus. The problem is, now when I run my jobs it produces the following error: 36...

01 March 2021 737 3 View