Re: I don't have any eabf output file.

From: philippe Bourly (philippe.bourly20_at_gmail.com)
Date: Tue Jul 25 2017 - 05:20:51 CDT

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
>
>
>

This archive was generated by hypermail 2.1.6 : Sun Dec 31 2017 - 23:21:29 CST