[AMBER] alchemical_analysis

From: Hosein Geraili Daronkola <geraili.hsn.gmail.com>
Date: Thu, 28 Feb 2019 17:24:01 +0100

Hi,

The way that Amber18 report MBAR energies in the output for the TI method
is different from previous versions, here it just gives one energy per
outputted step in the output file which seems to be the problem. I tried to
used alchemical_analysis on my output file, and the error:

ERROR: gradient samples have been found for 101 lambdas:
....

but MBAR data has 1:
0.81.

occurred.

Did anyone encounter this problem?

Best regards


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Received on Thu Feb 28 2019 - 08:30:03 PST