Hi,
It's in the GitHub version, and should also be in the AT19 version
(see the AT19 manual, page 713).
-Dan
On Mon, May 20, 2019 at 12:26 PM Kenneth Huang
<kennethneltharion.gmail.com> wrote:
>
> Hi Daniel,
>
> Thanks for the pointer. Just to check, the scale keyword for setvelocity is
> only in the cpptraj build on github? I couldn't find it in cpptraj in
> either AmberTools19 or 16.
>
> Best,
>
> Kenneth
>
> On Mon, May 20, 2019 at 8:28 AM Daniel Roe <daniel.r.roe.gmail.com> wrote:
>
> > 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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>
>
> --
> 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 - 10:00:02 PDT
