[gmx-users] REMD As A Function of Distance Between 2 Chains

Mark Abraham 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.


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