[gmx-users] Memory issues using -ac option of gmx hbond

2017-08-07 Thread Jared Sagendorf
I'm trying to analyzing hydrogen bonds between a DNA and protein complex. When using the -ac option of gmx hbond, I'm getting segmentation faults which look like an out-of-memory problem. However, I'm giving the process 64gb of memory, and an additional 64gb of virtual memory. How memory

[gmx-users] gmx complains of mismatch between index and trajectory file

2017-07-27 Thread Jared Sagendorf
Hello, I'm using GROMACS 5.1.13 and ran into a problem I've never encountered before. I've run a simulation on a zinc-finger DNA complex and defined a group in my index filed called "Protein_DNA" from the default "Protein" and "DNA" groups. This group should contain 4666 atoms, which it does.