CHARMM Development Project
Posted By: lqz small gap in umbrella-sampling histogram figure - 08/08/17 12:43 AM
Dear all:

I did umbrella-sampling simulations on a 45 residue protein (non-symmetric shape) translocation through lipid membrane. After that, I calculated the histogram for different bins and found one small gap at a specific window. Checking the z-coordinates of the protein center of mass at that window, I can see that the protein always prefers to stay at a lower position than the target height. Even after increasing the force constant, the same phenomena happened. I am wondering if that is a problem, and if yes, how to solve it.
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