From: yjcoshc_at_gmail.com
Date: Tue Jul 25 2017 - 05:06:44 CDT
Hi,
Do you have sod2_test.eabf.count and sod2_test.eabf.grad inyour output
folder?
在 2017年07月22日 02:46, philippe Bourly 写道:
>
> 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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