Hi,
The 'scale' keyword (and related keywords) of the 'setvelocity'
command in cpptraj should do what you need.
-Dan
On Fri, May 17, 2019 at 3:19 PM Kenneth Huang
<kennethneltharion.gmail.com> wrote:
>
> 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 Mon May 20 2019 - 05:30:02 PDT
