[gmx-users] a question related to REMD
acootbrett at yahoo.com
Wed Mar 28 12:59:34 CEST 2012
In "http://www.gromacs.org/Documentation/How-tos/REMD", the first sentence is "Replica-Exchange Molecular Dynamics (REMD) is a technique used to enhance sampling relative to a standard molecular dynamics simulations by allowing systems of similar potential energies to sample
conformations at different temperatures. By doing so, energy barriers on the potential energy surface might be overcome, allowing for the
exploration of new conformational space."
It sepcifically mentioned "by allowing systems of similar potential energies to sample
conformations at different temperatures". What I want to know is that at different temperature, protein can have extremely different potential energies, thus how the REMD gurantees "similar potential energies"?
I am looking forward to getting a reply from you.
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the gromacs.org_gmx-users