Re: [AMBER] expected average fluctuations in amino acid covalent bond distances, angle and torsion during typical md simulations

From: Vaibhav Dixit <vaibhavadixit.gmail.com>
Date: Fri, 18 Sep 2020 22:07:38 +0530

Dear David and Amber community,
thanks for pointing out the section, I'll try these options soon and get
back in case of problems.
I'm still wondering/searching about how people usually get these free
energies from MD simulations without TI or other costly methods.
best regards

On Fri, Sep 18, 2020 at 5:29 PM David A Case <david.case.rutgers.edu> wrote:

> On Fri, Sep 18, 2020, Vaibhav Dixit wrote:
>
> >Is this also true for the imin=5 option which seems to be used with irism
> >keword in the manual?
>
> You want to examine the explanation of imin in Section 19.6.1.
>
> ....dac
>
>
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-- 
Regards,
Dr. Vaibhav A. Dixit,
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University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
AND
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Received on Fri Sep 18 2020 - 10:00:02 PDT