[gmx-users] REMD temperature spacing error

[Mark Abraham]

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