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

From: 余鸿艳 <1915391047.st.gxu.edu.cn>
Date: Thu, 15 Jul 2021 15:03:05 +0800 (GMT+08:00)

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 - 00:30:02 PDT
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