[AMBER] theoretical doubt about TI

From: Gabriel Jara <gabriel.fcq.unc.ar.gmail.com>
Date: Wed, 17 Feb 2021 10:54:14 -0300

Hi all,

I am newer at performing this type of calculation and maybe it is a basic

I am running discrete thermodynamic integration (DTI) calculation for
cytosine methylation. The forward (TIMASK1= cytosine ring;
TIMASK2=methylated cytosine ring) and backward (TIMASK1=methylated cytosine
ring; TIMASK2= cytosine ring) give very similarly DH/Dlambda vs windows
curves. The states 0 for forward and backward are close, as well as other
states. However, DeltaG seems to be correctly reproduced, DeltaG_forward ~
- DeltaG_backward.

My question is if it is type s right the curves are similar.

Thanks in advance.

Dr. Gabriel E. Jara
Campinas, SP, Brazil
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Received on Wed Feb 17 2021 - 06:00:03 PST
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