[gmx-users] REMD temperature spacing formula

rama david ramadavidgroup at gmail.com
Thu Apr 4 09:46:48 CEST 2013


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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