[gmx-users] micelle clustering

[sulatha M. S]

Thanks Mark,
I will do the analysis in 4.5.4. Hope while doing the micelle clustering I
will not get into a infinite loop as in 4.0.7.
If I understand correctly, While using trjconv -pbc cluster,  I should use
-e 0.002  or the frames (-dump option) in the xtc file  (generated after the
micelles are formed)

Sulatha


2011/7/1 Mark Abraham <Mark.Abraham at anu.edu.au>

> On 1/07/2011 3:35 PM, sulatha M. S wrote:
>
>> Hi Tsjerk,
>>
>> I installed gromacs myself. I put the modified gmx_trjconv.c code in the
>> /src/tools subdirectory where the source code is located and tried the
>> command
>> make trjconv
>> But it gives me a series of error messages, as given below.
>>
>
> They're all mismatches because of changes between 4.0.7 and 4.5.4
>
>
>  My gromacs version is 4.0.7. I would like to continue in this version till
>> I finish the set of runs which I have been doing before moving into 4.5.4
>> version. or else can I do the analysis alone in gromacs 4.5.4 with the xtc
>> files generated from 4.0.7 version?
>>
>
> Do that. The file formats are unchanged.
>
> Mark
>
>
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