[gmx-users] micelle clustering
sulatha M. S
mssulatha at gmail.com
Fri Jul 1 08:29:18 CEST 2011
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)
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
>> 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.
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