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.
Mark
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