Sorry,the email was for Dr.Mariani,not for all the list!
Il giorno 17/set/2014 14:56, "Lorenzo Gontrani" <lorenzo.gontrani.gmail.com>
ha scritto:
> grave grezza!!hai scritto xtc amber,ma il formato xtc รจ di gromacs!!come
> dire comunista a Berlusconi..
> Il giorno 17/set/2014 13:43, "Alessandro Mariani" <
> alessandro.mariani.uniroma1.it> ha scritto:
>
>> Hello,
>> I'm currently having some problems and maybe you can help me.
>> I have a MD trajectory (Amber xtc) where are visible some solute clusters.
>> The thing I want to do is to identify these clusters (i. e. which
>> molecules
>> are part of it) and then compute the lifetime of them (as an
>> autocorrelation function). The criterion of two molecules to be in the
>> same
>> cluster is that their centre of mass are within a certain distance.
>> I'm asking if there is a method, to identify a solute cluster using the
>> criterion of center of mass pair distance. If there is a ready-to-use tool
>> to do it, it will be great, but there will be no problem even if I'll have
>> to write it. I have some programming skills, I would say average, in C and
>> C++. In the attachments you will find a pseudo-program (no programming
>> language) that I was writing to solve this problem, but it has some
>> problems. The other file is a practical example of the program.
>>
>> Regards
>> _____________________________________________
>>
>> Dr. Alessandro Mariani
>>
>> PhD Student
>> Department of Chemistry
>> "La Sapienza" University of Rome
>> P.le Aldo Moro, 5
>> 00185 Rome (IT)
>>
>> Telephone: +39 06 49934082
>> Mobile Phone: +39 340 4124911
>> _____________________________________________
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
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Received on Wed Sep 17 2014 - 06:00:06 PDT
