[gmx-users] REMD As A Function of Distance Between 2 Chains
Mark.Abraham at anu.edu.au
Thu Nov 15 01:10:28 CET 2007
Huey Ling Tan wrote:
> Dear all ,
> thank you for those comments, we are aware of the paper. However, we
> are not sure how to implement the replica exchange in gromacs. We would
> like to run a set of replicas in which each replica corresponds to a
> different set of umbrella parameters. However, when setting up a
> replica exchange run, all .tpr files use the same .ppa file so that each
> replica will have the same umbrella potential parameters. Do you know
> how to get around this problem.
You will have to change the code to implement this algorithm.
More information about the gromacs.org_gmx-users