Dear all,,
I am performing Umbrella sampling on a beeta-sheet to
determine the binding energy between them. I got the following error.
Fatal error:
Distance between pull groups 1 and 2 (4.908636 nm) is larger than 0.49 times
the box size (4.908511).
while the box-length after equilibratin is
9.99217 3.99687 5.99530
I am doing umbrella sampling for the first time. Therefore, I am not able
to understand the error thrown by mdrun. Any help will be appreciated.
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