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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