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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