okay... thanks.
On Fri, May 17, 2019 at 11:47 AM Bill Ross <ross.cgl.ucsf.edu> wrote:
> If you can make same-order lists of the same number of atoms, and make
> the files to match, then you can RMS.
>
> Bill
>
>
> On 5/16/19 11:16 PM, Bill Ross wrote:
> > The number of atoms has to be the same, too. It seems they are different.
> >
> > Bill
> >
> > On 5/16/19 10:26 PM, Rinsha Chk wrote:
> >> Thank you for the reply Bill.
> >> The atom orders are the same. But when I use the 'atomicfluct'
> >> command for
> >> RMSF calculation it ends up in an error like "Error: AtomicFluct not yet
> >> supported for mulitple topologies with different #s of atoms". if that
> >> is the case, then how one can determine the RMSF?
> >>
> >> On Thu, May 16, 2019 at 5:29 PM Bill Ross <ross.cgl.ucsf.edu> wrote:
> >>
> >>> Are the connectivities and mot importantly, the atom orders the same?
> >>> If so, the prmtop shouldn't matter, unless you are using mass-weighted
> >>> RMS and the topologies use different atom masses, I believe.
> >>>
> >>> Bill
> >>>
> >>> On 5/16/19 4:43 AM, Rinsha Chk wrote:
> >>>> Hello,
> >>>> I had combined trajectories with different topology file, in order
> >>>> to get
> >>>> rmsf of the combined trajectory which topology should I use?
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--
Rinsha. C H
Research Scholar
Theoretical and Computational Chemistry Lab
Department of Chemistry
NIT Calicut
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Received on Fri May 17 2019 - 00:30:02 PDT
