Lukas Müllender

icon location Stockholm icon location PhD student at KTH Royal Institute of Technology working on GROMACS development

Results 2 comments of Lukas Müllender

Charge in consistency between the files in gromacs_solvated.tar.gz and gromacs.tar.gz

Just to add to this, I've found quite a number of compounds where the total charge does not add up to 0, but is off by around 10^-2 - 10^-4...

Charge in consistency between the files in gromacs_solvated.tar.gz and gromacs.tar.gz

I see, I had suspected a rounding error. Thank you for elaborating on your procedure and a very valuable resource!