Amber18 should output the same MBAR energies as Amber16. Did you list all
lambda states to do MBAR? For example (in Amber18 manual p430)?
ifmbar = 1,
mbar_states = 15,
mbar_lambda = 0.00, 0.05, 0.10, 0.15, 0.20, 0.30, 0.40, 0.50, 0.60, 0.70,
0.80, 0.85, 0.90, 0.95, 1.00,
Or, please post your mdin input file here.
Taisung
-----Original Message-----
From: Hosein Geraili Daronkola <geraili.hsn.gmail.com>
Sent: Thursday, February 28, 2019 11:24 AM
To: AMBER Mailing List <amber.ambermd.org>
Subject: [AMBER] alchemical_analysis
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 - 11:00:02 PST
