[gmx-users] Umbrella_pull_simulation

shahid nayeem msnayeem at gmail.com
Sat Feb 18 07:19:00 CET 2012

Dear All

I am doing umbrella sampling for a protein complex. After analysis I am
finding that prifle.xvg has not converged. Now I want to extend simulation.
I have already pulled one chain to the length of the box. Can I further
pull by extending the box size and add more windows to umbrella sampling.
Please suggest.
How one should ascertain the initial box size so that g_wham gives a
converged profile.xvg.
Please help.
Shahid nayeem
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