Dear Amber users,
in our group we use both aMD and constant pH simulations and are wondering if it is possible to combine these two types of simulations.
In a previous work on this topic it was necessary to modify the code in order to be able to perform such simulations:
Williams, S. L. De Oliveira, C. A. F., & McCammon, J. A. (2010). Coupling constant pH molecular dynamics with accelerated molecular dynamics. Journal of chemical theory and computation, 6(2), 560
Is this still necessary or does the current code already support performing aMD and cpH-MD in conjunction?
Kind regards,
Florian Hofer
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Received on Thu May 04 2017 - 02:00:03 PDT
