[gmx-users] How to report bugs or issues?

2020-04-22 Thread Subhamoy Mahajan
Hello Everyone, I have not used the mailing list before. Could anyone give me some pointers on how to report a bug or issue that I have noticed in gromacs? I can’t seem to “file a new issue” in redmine.gromacs.org . Thanking You, Subhamoy -- Gromacs Users mailing

[gmx-users] 回复: 回复: Problem with Potential Mean Force calculation

2020-04-22 Thread Rolly Ng
Dear Justin and Vu, I think I have solved part of my problem. The number of tpr/xvg pairs were too much in my case. Although I used the script to generate 50 pairs with 0.1nm setting, it turns out that only the first 27 pairs works. ./setupUmbrella.py summary_distances.dat 0.1 run-umbrella.sh