Hi all,
I was wondering if there's some inbuilt functionality in cpptraj, or any
other module for rescaling velocities between different temperatures? I'm
trying to implement a simulated tempering procedure similar to the one
described here (
https://pubs.acs.org/doi/abs/10.1021/acs.jpcb.5b03381), but
pulling out/modifying the velocities from the restart file has proven to be
a bit trickier than I expected.
Best,
Kenneth
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
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Received on Fri May 17 2019 - 12:30:03 PDT
