Residue numbering

User discussions
1

GROMACS version: 2020.2 & 2020.3
GROMACS modification: No
Here post your question:

Hello,

I simulated one metal ion in a cubic water box, but after minimization, the numbering of the metal ion, all the water and counterions were changed to 1, while they were in ordered numbering in the initial gro file. I tried it with both 2020.2 and 2020.3. I have never had this problem before. Is this a new feature, or a bug? Thanks a lot!

All the best,
Qinghua

2

This is a known bug that should be fixed for 2020.4.

3

Thanks Justin! Do you know when we can expect 2020.4?

4

Maybe @pbauer can comment on the release schedule. You can check out the release-2020 git branch and use that code. The bug has been fixed.

1 Like
5

Hello,

release date for 2020.4 is today, hope that we get everything in line
for it.

Cheers!

1 Like
6

Thanks Justin and Paul!