From: Haohao (fhh2626_at_gmail.com)
Date: Tue Jul 25 2017 - 06:14:48 CDT
Hi Philippe Did you set scriptedcolvarforces on in the .in file? Haohao On 2017-07-25 18:20 , philippe Bourly Wrote: Hi, No, I don't have those files in my output folder. Philippe On Tue, Jul 25, 2017 at 12:06 PM, <yjcoshc_at_gmail.com> wrote: Hi, Do you have sod2_test.eabf.count and sod2_test.eabf.grad in your 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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