NMR restraints

User discussions
1

GROMACS version: 2020

Good afternoon, dear GROMACS users,

I have one trouble with gmx nmr command. In other words, I’m printing:

gmx nmr -f my_file_name.edr -viol

But as a result it returns Error message:
Program: gmx nmr, version 2020
Source file: src/gromacs/utility/futil.cpp (line 492)
File input/output error:
topol.tpr

Any ideas? c:

2

You need to provide a .tpr as input to -s.

3

gmx nmr -f file.edr -s file.tpr -viol viol.xvg

But then it gives:
Assertion failed:
Condition: false
opt2fn should be called with a valid option

4

Sounds like a bug, but I’m not really familiar with the code underlying gmx nmr so I can’t say for sure. Consider posting a bug report on the GROMACS GitLab site.

5

Yes, that sounds strange.

Please upload a minimal example that fails for you and I’ll see that
this gets fixed.

Cheers

Paul