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

From: Vaibhav Dixit <>
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 <> 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
> _______________________________________________
> AMBER mailing list

Dr. Vaibhav A. Dixit,
Visiting Scientist at the Manchester Institute of Biotechnology (MIB), The
University of Manchester, 131 Princess Street, Manchester M1 7DN, UK.
Assistant Professor,
Department of Pharmacy,
Birla Institute of Technology and Sciences Pilani (BITS-Pilani),
VidyaVihar Campus, street number 41, Pilani, Rajasthan 333031.
Phone No. +91 1596 255652, Mob. No. +91-7709129400,
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Received on Fri Sep 18 2020 - 10:00:02 PDT
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