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Re: [IMP-users] MC temperature
To : Help and discussion for users of IMP <imp-users@salilab.org imp-usersATsalilab.org >, Altair Hernández <altairch95@gmail.com altairch95ATgmail.com >Subject : Re: [IMP-users] MC temperatureFrom : Ben Webb <ben@salilab.org benATsalilab.org >Date : Fri, 29 Apr 2022 18:59:03 -0700Arc-authentication-results : i=1; guitar.compbio.ucsf.eduArc-message-signature : i=1; a=rsa-sha256; d=salilab.org; s=arc; t=1651283944; c=relaxed/simple; bh=cBbSaXe5CRwIIIweOc3mKeglb8hhMYBti6siYwIax0k=; h=DKIM-Signature:Message-ID:Date:MIME-Version:Subject:To:From; b=nF7tvNFXJeEIoLlR72PpUlDk9pklh5cJbo368g+EnaNbx8qY+o7RPdlEiS4tYCohCn/fAqGikvVrpmCAzT5IgAjmc+niTdnlxDyzz2or//obWOQFLpTCudbWF+URbWo7bRlRXW0cuVbnU17w+BmXr9zXOzvCaXKx0kHiXrkN6Qs=Arc-seal : i=1; a=rsa-sha256; d=salilab.org; s=arc; t=1651283944; cv=none; b=XOl/Knge5lJTbGdcXv4dQzkK46WIicAICU6d+clSjp8CPqcFpjXb7A2pcHGSjZg0KIc8pHP/ZPF6kX6Ao2MCcdNWy3zFxTAzOKRcC5J75VeU6vlssVn/aCjxfTetLLQKZjUa/Jg/rVHmAl/2MjNjrjdUPI4a3+iyHhIcmerW9XI=
On 4/29/22 3:04 PM, Altair Hernández wrote:
I would like to know how IMP deals with MC & Replica Exchange
temperatures. In the doc it appears normalized (1.0, 2.5, 5.0). Is there
a way to know its value in Kelvin?
IMP's MC temperature has no units. Sure, if your scores are actually
energies (e.g. in kcal/mol) then you could assign an MC temperature in
Kelvin, but this is usually not the case - scores in IMP generally have
no units either.
Ben
--
ben@salilab.org benATsalilab.org https://salilab.org/~ben/
"It is a capital mistake to theorize before one has data."
- Sir Arthur Conan Doyle