[AMBER] MBAR from TI on pmemd

From: Hosein Geraili Daronkola <geraili.hsn.gmail.com>
Date: Fri, 22 Feb 2019 11:33:31 +0100

Hi,
I am running TI with Amber18 using Soft Core.
I wanted to know how can I use the MBAR data in my output to use MBAR
calculation??? I mean, is there any script in AmberTools to do that, or
outside AmberTools?? What criteria would people normally use to validate
that the overlapping of the potential between two consecutive lambdas is
sufficient for AMBER TI calculation??

Best





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Received on Fri Feb 22 2019 - 03:00:02 PST