[gmx-users] demux.pl input file

[Nawel Mele]

Dear Users,

I have performed a REMD simulation on a protein with 48 replicas. I have
400ns of REMD simulation and by consequence several restart simulation and
so several .log files:

run1_0.log , run1_0.log .... run1_47.log
run2_0.log , run2_0.log .... run2_47.log
.
.
.
runx_0.log , runx_0.log .... runx_47.log

I am interested on the lowest temperature trajectory and I want to use the
demux.pl scriot.
I have been through many similar questions in the forum but I am still
confused how to use the demux.pl script.
Should I need to concatenate all my log files like this:

cat   run1_1.log     run2_1.log  ... runx_1.log   > run_total.log

cat   run1_0.log     run1_1.log     run1_2.log    ...    run1_47.log
run2_0.log     run2_1.log     run2_2.log    ...   run2_47.log  ...
runx_0.log runx_1.log runx_2.log ...runx_47.log  > run_total.log

Many thanks for your help.

Nawel





-- 

Nawel Mele, PhD Research Student

Jonathan Essex Group, School of Chemistry

University of Southampton,  Highfield

Southampton, SO17 1BJ