[gmx-users] Re: Template file in gromacs4.5.1

Teemu Murtola teemu.murtola at cbr.su.se
Wed Oct 20 11:44:55 CEST 2010

On Tue, Oct 19, 2010 at 4:14 PM, Sikandar Mashayak <symashayak at gmail.com> wrote:
> Now I have upgraded to gromacs4.5.1 and when I check its template file ,
> its completely different that the earlier version. Does that mean old
> post-processing codes have to rewritten if I were to use new gromacs?

No, it does not.  Some function parameters have changed, and you will
need to make small changes to your post-processing codes to make them
compile with 4.5.1, but all the old functionality is still there.
However, if you want to take advantage of the new selection
functionality in 4.5 and make your post-processing tools much more
powerful, you will need to use the new template.

On Wed, Oct 20, 2010 at 00:40, Sikandar Mashayak <symashayak at gmail.com> wrote:
> Also, will there be any errors if I use trajectory computed by gromacs4.5.1
> and use post processing code developed for gromacs4.0.7.

If you change your tools to make them compile against 4.5.1, they
should work just fine.  If you use the ones compiled for 4.0.7, they
should be able to read a trajectory from 4.5.1 without problems, but
they can't read .tpr files from 4.5.1, so in practice you may run into

 - Teemu

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