[gmx-users] REMD

Mark Abraham mark.abraham at anu.edu.au
Wed Jun 30 07:35:38 CEST 2010

----- Original Message -----
From: pawan raghav <pwnrghv at gmail.com>
Date: Wednesday, June 30, 2010 14:56
Subject: [gmx-users] REMD
To: gmx-users at gromacs.org

> Dear Justin, >   > I have read manual there was an equation where T1 and T2 are the two temperatrure will be assign but in my case I don't have different temperature. I have to simulate at same temperature.

... and if you'd read the accompanying text you'd understand why different temperatures are required.

> Is there any other alternative to perform sampling rather than REMD. I am working on one processor so kindly suggest me the best for sampling.

REMD, coarse-graining, united-atom force fields, implicit solvation are all approaches that can be used to *enhance* the sampling per unit of computation, depending how you evaluate the inherent trade-offs. Some good textbook material will cover these ideas...

> The force field which I have used was taken reference from paper. so please inform me if any thing wrong. 
Judging that what others have done is suitable also for your case is something that only you can do.


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