[gmx-users] Umbrella Sampling tutorial

[Steven Neumann]

Hey Gmx Users,

I went through Justin tutorial of umbrella sampling with spacing of 0.2 nm:
Time  COM distance
   0  -  0.5
208 -  0.7
218 -  0.92
225 - 1.119
231 - 1.41
235 - 1.61
239 - 1.81
246 - 2.09
253 - 2.3
261 - 2.51
268 - 2.71
276 - 2.91
289 - 3.11
307 - 3.3
325 - 3.5
348 - 3.7
359 - 3.93
371 - 4.1
388 - 4.3
412 - 4.51
423 - 4.7
450 - 4.92
454 - 5

Together 22 windows. I obtained delatG= -37 kcal/mol

Do you have any clue why is that so far away from the value from tutorial
of -50.5 kcal./mol?

Thank you,

Steven
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