[gmx-users] Changing selections in Umbrella Sampling

[Kevin C Chan]

Dear Users,

I am doing umbrella sampling of pulling a protein away from a membrane.
Initially I chose reaction coordinate to be the distance between com of the
lower layer of the lipids and of the protein. After weeks of simulations, I
have concluded a better selection of com - as the protein is positioned
away from the center, only the membrane underneath should be used to
measure the distance. Should I start from the very beginning, or I can
actually stick to the last frame of the previous umbrella sampling and save
times for equilibration?

Looking forward to any experience sharing.

Thanks in advance,

Kevin
City University of Hong Kong