Re: [AMBER] [cluster] Not all arguments handled: [ sil Sil avgout Avg avgfmt restart ]

From: Daniel Roe <daniel.r.roe.gmail.com>
Date: Thu, 15 Jul 2021 11:48:17 -0400

Hi,

What version of cpptraj are you using (i.e. what is the output of
'cpptraj --version')?

-Dan

On Thu, Jul 15, 2021 at 3:03 AM 余鸿艳 <1915391047.st.gxu.edu.cn> wrote:
>
> Dear Amber users,
>
>
> I am trying to run cpptraj for cluster analysis
>
>
>
> Script that I am following is
>
>
> parm nanobody.prmtop
> trajin 06_gamd_3.mdcrd
> cluster c1 \
> hieragglo epsilon 3.0 clusters 10 \
> averagelinkage \
> rms :111.OG1,:113.H \
> sieve 10 random \
> out cnumvtime.dat \
> sil Sil \
> summary summary.dat \
> info info.dat \
> cpopvtime cpopvtime.agr normframe \
> repout rep repfmt pdb \
> singlerepout singlerep.nc singlerepfmt netcdf \
> avgout Avg avgfmt restart
>
>
>
> All the time I am getting an error
>
>
> Error: [cluster] Not all arguments handled: [ sil Sil avgout Avg avgfmt restart ]
>
>
> When I keep the process running ,it can output nine structure but during the process will appear warning
>
> Too many iterations in routine! Convergence failed
>
>
>
> I don't know how to deal with this error. Please help me!
>
>
> Your kind help will be highly appreciated!
>
>
>
>
>
>
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Received on Thu Jul 15 2021 - 09:00:02 PDT
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