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?
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Mon May 20 2019 - 09:30:02 PDT
