AWH multiple .xvg files analysis

User discussions
,
1

GROMACS version:gromacs-2023.4
GROMACS modification: Yes

Dear All,

I ran an accelerated weighted histogram for 100 ns, and I want to analyze my data to calculate the potential of mean force (PMF). However, when I run:
gmx_mpi awh -f awh.edr -s awh.tpr -o awh_pmf.xvg
I get 10,000 awh_pmf_t*.xvg files, and I don’t know how to analyze them. I would appreciate it if you could help me with how to get the PMF using the 10,000 xvg files.

P.S.: I ran AWH multiple times in the past, but I got only one file for my PMF, awh_pmf.xvg.

All the best,

2

The is an evolution over time, all contaning cumulative data. The file with the latest time contains the most accurate results (taking into account the whole simulation).