Re: Thermodynamic Integration document

From: Brian Radak (brian.radak_at_gmail.com)
Date: Sat Aug 31 2019 - 14:32:38 CDT

Unfortunately (?) TI has somewhat fallen out of disuse in the mid recent
NAMD releases in favor of FEP/BAR. There are still descriptions of the
relevant keywords in the user guide and a brief description of the method.

One subtle aspect that probably deserves better explanation is that the
decomposed derivatives can be tricky to integrate if you are using a
staggered lambda schedule (such as the default). Other than that the
details of integration have always been left to the user.

I might recommend attempting some of the FEP tutorials using TI instead,
since the results ought to be the same.

HTH,
BKR

On Sat, Aug 31, 2019, 5:31 AM Aashish Bhatt <aashish.ph16221_at_inst.ac.in>
wrote:

> Dear Sir/ ma'am
>
> I want to perform thermodynamic integration to calculate free energy in
> oxidation or reduction.
> Is there any tutorial or documentation available for Thermodynamic
> integration?
>
> please let me know.If such kind of calculation can be performed.
>
>
> Best Regards
>
> Aashish
> INST
> India
>
>
>
>

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