----- Original Message ----- From: pawan raghav <[email protected]> Date: Wednesday, June 30, 2010 14:56 Subject: [gmx-users] REMD To: [email protected]
> 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. Mark
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