GROMACS version:2022.3
GROMACS modification: Yes/No
I used the command gmx rotacf -f md_fit.xtc -s md.tpr -n index.ndx -P 2 -noaver -d -o rotacf.xvg. I received a rotacf.xvg also. Now, my simulation is of 300 ns but the xvg shows C(T) till 150000 ps then shows ‘&’ and then again a series of 0 to 150000 ps is seen. I got a total of 396 vectors for a 411 amino acid residues protein. I used N and NH merged index. I understand that the calculation is based on number of frames/2 but what does the entire xvg represent and how do I represent my data?