[gmx-users] micelle clustering
tsjerkw at gmail.com
Fri Jul 1 15:36:04 CEST 2011
With my clustering algorithm there can be no infinite loop :)
By the way, sorry for the error messages you ran into with compiling
4.0.7. It had escaped me that these changes were made after that
On Fri, Jul 1, 2011 at 8:29 AM, sulatha M. S <mssulatha at gmail.com> wrote:
> 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)
> 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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Tsjerk A. Wassenaar, Ph.D.
Molecular Dynamics Group
* Groningen Institute for Biomolecular Research and Biotechnology
* Zernike Institute for Advanced Materials
University of Groningen
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