GROMACS version: 2019.4
GROMACS modification: Yes/No
Dear Gromacs users,
I have simulated the Umbrella Sampling with lipid bilayer system.
After I run simulation, I run ‘gmx wham’ and noticed that the system does not converge.
So because I wanted to run simulation in succession, I used the command line below:
gmx convert-tpr -s SAMPLING/dist_23/md_umbrella_23.tpr -o SAMPLING/dist_23/md_umbrella_23_next.tpr -extend 800000 gmx mdrun -deffnm SAMPLING/dist_23/md_umbrella_23_next -cpi md_umbrella_23.cpt -noappend
But in prompting the ‘gmx wham’ there is need to concatenate the previous pullf.xvg file and pullf_next.xvg file.
Is there any way to address the situation?