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<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252"></head><body style="word-wrap: break-word; -webkit-nbsp-mode: space; -webkit-line-break: after-white-space;"><div>Hi,</div><div><br></div><div>Thanks again for your help. Also I see that the structure in the gromacs 4.5 and 5.0 has changed. I had some extra c files in the kernel directory in src in the old version. Those functions defined were called in the md.c. Now I came up with the question… where should I put these extra files in (5.0 version)? My first attempt was to paste them (with the corresponding changes) into src/programs/mdrun/.</div><div><br></div><div>I would appreciate if someone can help about how the files and directories are set in the source code. I haven’t found anything in the documentation.</div><div><br></div><div>Thanks again for your time.</div><div>Best,</div><div><br></div><div>Jorge</div><div><br></div><br><div><div>On 22 May 2014, at 15:18, Mark Abraham <<a href="mailto:mark.j.abraham@gmail.com">mark.j.abraham@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p dir="ltr">Hi,</p><p dir="ltr">Clues for this might be found by examining the git history for that file. Get the GROMACS git repository and use something like </p><p dir="ltr">git log -- src/gromacs/gmxana/gmx_chi.c src/tools/gmx_chi.c</p><p dir="ltr">to see the history for whatever that file was called at the time. This should give you some metadata about the change.</p><p dir="ltr">Mark</p>
<div class="gmail_quote">On May 21, 2014 12:40 PM, "Jorge de Antonio" <<a href="mailto:j.de.antonio@grs-sim.de">j.de.antonio@grs-sim.de</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear developers,<br>
<br>
I’ve noticed that there is a substancial change in the gmx_chi.c file (located in /src/gromacs/gmxana) when comparing to the 4.5.1. The thing is I must modify the variable int naa (in the histogramming function) but that variable doesn’t exist anymore in the new version. I guess is somehow related with the gmx_residue_type_t rt. I would appreciate some help in getting a better understanding of this function. Thanks a lot.<br>
<br>
Cheers,<br>
Jorge<br>
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Subject: Re: [gmx-developers] About gmx_chi.c in 5.0
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<meta http-equiv="Content-Type" content="text/html; charset=Windows-1252"><div>Thanks again. Also I see that the structure in the gromacs 4.5 and 5.</div><div><br></div><br><div><div>On 22 May 2014, at 15:18, Mark Abraham <<a href="mailto:mark.j.abraham@gmail.com">mark.j.abraham@gmail.com</a>> wrote:</div><br class="Apple-interchange-newline"><blockquote type="cite"><p dir="ltr">Hi,</p><p dir="ltr">Clues for this might be found by examining the git history for that file. Get the GROMACS git repository and use something like </p><p dir="ltr">git log -- src/gromacs/gmxana/gmx_chi.c src/tools/gmx_chi.c</p><p dir="ltr">to see the history for whatever that file was called at the time. This should give you some metadata about the change.</p><p dir="ltr">Mark</p>
<div class="gmail_quote">On May 21, 2014 12:40 PM, "Jorge de Antonio" <<a href="mailto:j.de.antonio@grs-sim.de">j.de.antonio@grs-sim.de</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear developers,<br>
<br>
I’ve noticed that there is a substancial change in the gmx_chi.c file (located in /src/gromacs/gmxana) when comparing to the 4.5.1. The thing is I must modify the variable int naa (in the histogramming function) but that variable doesn’t exist anymore in the new version. I guess is somehow related with the gmx_residue_type_t rt. I would appreciate some help in getting a better understanding of this function. Thanks a lot.<br>
<br>
Cheers,<br>
Jorge<br>
--<br>
Gromacs Developers mailing list<br>
<br>
* Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List" target="_blank">http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</a> before posting!<br>
<br>
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</blockquote></div>
-- <br>Gromacs Developers mailing list<br><br>* Please search the archive at <a href="http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List">http://www.gromacs.org/Support/Mailing_Lists/GMX-developers_List</a> before posting!<br><br>* Can't post? Read <a href="http://www.gromacs.org/Support/Mailing_Lists">http://www.gromacs.org/Support/Mailing_Lists</a><br><br>* For (un)subscribe requests visit<br><a href="https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers">https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-developers</a> or send a mail to <a href="mailto:gmx-developers-request@gromacs.org">gmx-developers-request@gromacs.org</a>.</blockquote></div><br></gmx-developers@gromacs.org></camnumaqq3mlea7r7rer7ppudno+o7pl=mi9srqlj-1_y3sucrw@mail.gmail.com></c70c450e-16f2-4629-aa1b-3caf6ec3b49a@grs-sim.de></camnumaqq3mlea7r7rer7ppudno+o7pl=mi9srqlj-1_y3sucrw@mail.gmail.com></jorge.de.antonio@rwth-aachen.de></body></html>