[gmx-users] REMD temperature spacing error

[Nikunj Maheshwari]

I think determining k in the equation is not clear. How is it related to a
system size? If k=1/(kb.t) [kb=boltzmann constt], then for a given starting
temperature, the temp. spacing will be the same. Is that correct?

On Wed, Mar 13, 2013 at 5:02 PM, Mark Abraham <mark.j.abraham at gmail.com>wrote:

> On Wed, Mar 13, 2013 at 11:24 AM, Nikunj Maheshwari <
> nixcrazyforher at gmail.com> wrote:
>
> > Dear all.
> >
> > We are trying to run REMD on two proteins : 292 and 44 aa residues using
> > GROMACS 4.6.
> > We are unable to obtain the temperature spacing using REMD temperature
> > generator (http://folding.bmc.uu.se/remd/) as it is giving myriad
> > temperature ranges (in the order of 150 for 250-550K range)
> >
>
> Sounds normal for the kind of system you seem to have. Higher numbers of
> degrees of freedom require closer temperature spacing.
>
> Is there any other way to determine the spacing? Can the equation
> > T(i)=T(0).e(k.i) be used, as we are unable to comprehend it?
> >
>
> Yes, but if you want exchanges to occur, there are constraints on the size
> of k. What's so hard about T(i+1)=T(i)*k?
>
> Mark
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