FEP calculation for Binding of a potassium ion to 18Q=80=93crown=E2=80=936?=

From: SYEDA SABIHA SULTANA LUBNA . (p20190061_at_hyderabad.bits-pilani.ac.in)
Date: Thu Nov 25 2021 - 04:14:03 CST


I am not able to replicate the results for Binding of a potassium ion to
18–crown–6, even though i have exactly followed the steps given in
protocol. Can someone please help me out to troubleshoot where i am going
wrong. I have attached the FEP run files. I am getting a final delta G
value of -1.99 kcal/mol whereas, according to tutorials it should be −2.6

Thank you

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