Hello Hai,
Thanks a lot for your reply. The command you proposed me works fine, thank you!
Best regards,
Ruth
> On 22 Jun 2016, at 19:25, Hai Nguyen <nhai.qn.gmail.com> wrote:
>
> On Wed, Jun 22, 2016 at 9:22 AM, Ruth Helena Tichauer <rhtichau.laas.fr>
> wrote:
>
>> Hello David,
>>
>> Thanks a lot for your reply.
>>
>> As you've suggested, I've used the process_mdout.perl to retrieve
>> information from the mdout.ubiquitin.save file. For this one, the
>> summary.VOLUME file contains both the elapsed time and the volume, but
>> the summary.DENSITY file contains only the elapsed time..
>>
>>
> I can reproduce your issue above (able to get summary.VOLUME but
> summary.DENSITY does not have Density data).
>
> You can just use "grep Density"
>
> $ grep Density ../mdout.ubiquitin.save
> Density =
> 1.0149
> Density =
> 1.0149
> Density =
> 1.0149
> Density =
> 1.0149
> Density =
> 1.0149
> Density =
> 1.0150
> Density =
> 1.0150
> Density =
> 1.0150
> Density =
> 1.0150
> Density =
> 1.0150
> Density =
> 1.0150
> Density =
> 0.0000
>
> I am not familiar with Perl so can't not give you further advice.
>
> Hai
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Received on Thu Jun 23 2016 - 08:30:03 PDT
