Hi Dan
I meant RMSF not RMSD..
I performed the following, it should be psi angle for RMSF right?
>parm protein.prmtop
>trajin nowater_123.dcd
>rms first
>average crdset myavg
>run
>rms ref myavg
>atomicfluct out psi.dat :1-192.N,CA,C,N byres
>run
>quit
On Fri, Jun 14, 2019 at 11:26 AM Daniel Roe <daniel.r.roe.gmail.com> wrote:
> Hi,
>
> There's no specific command for doing RMSD of dihedrals to reference
> dihedral values. It's an interesting idea.
>
> You may have some luck implementing this via pytraj and using the
> 'multidihedral' command. Some python coding will be involved.
>
> I'll open an issue on GitHub in the meantime.
>
> -Dan
>
> On Fri, Jun 14, 2019 at 12:24 PM Lod King <lodking407.gmail.com> wrote:
> >
> > Hi Amber
> >
> > I want to calculate the RMSF using psi angle in cpptraj,
> >
> > can someone refer me the command?
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Received on Fri Jun 14 2019 - 12:00:02 PDT
