From: philippe Bourly (philippe.bourly20_at_gmail.com)
Date: Fri Jul 21 2017 - 13:46:39 CDT
Hello !
I am trying to run an eabf simulation with the RMSD as the collective
variable. My calculation is running but I don’t have any output files for
the eabf.
In my configuration file I added:
source ./scripts/eabf.tcl
set eabf_inputname 0
set eabf_outputname output/sod2_test.eabf
set eabf_temperature 300
set eabf_outputfreq 10000
But I don’t have any file named sod2_test.eabf in my output folder and I
don’t have any errors too. Does anybody know why ?
Below is my colvar configuration file (Does this look correct for you?):
Colvarstrajfrequency 200
Colvarsrestartfrequency 200
colvar {
name rmsd_sod
width 0.1
lowerboundary 1.00
upperboundary 2.00
lowerwallconstant 100.00
upperwallconstant 100.00
extendedLagrangian on
extendedFluctuation 0.1
rmsd {
atoms {
atomsFile ./reference.pdb
atomsCol B
atomsColValue 2.0
}
refpositionsfile ./reference.pdb
}
}
}
abf {
colvars rmsd_sod
FullSamples 5000
historyfreq 10000
}
Thanks,
Philippe
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