[gmx-users] REMD temperature spacing formula

[Nikunj Maheshwari]

Thanks for that link.
I have used it, but it only takes system size properties. It doesn't take
the potential energy values at all.
I am looking if someone has used any alternate for temperature spacing
generation?


On Thu, Apr 4, 2013 at 1:16 PM, rama david <ramadavidgroup at gmail.com> wrote:

> Dear
>
> http://folding.bmc.uu.se/remd/ this may help you.
>
>
> With best regards
>
>
> On Thu, Apr 4, 2013 at 11:43 AM, Nikunj Maheshwari <
> nixcrazyforher at gmail.com
> > wrote:
>
> > Dear all,
> >
> > We are stuck at the last stage of running a successful REMD.
> > We have obtained average potential energy by fitting the energy values
> from
> > initial MD.
> > We want to get the temperature spacing for 72 replicas, starting from
> 280K.
> > We have gone through numerous papers, but none of them explain clearly
> how
> > they got the spacing values.
> > Is there any equation/formula/web utility which gives the spacing?
> >
> > Any help will be highly appreciated.
> >
> > Thank you.
> > Nikunj & Suhani
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