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Hi,<br><br>I swapped two arguments to a function call. I have fixed it and it should appear soon<br>in the public repository. You can find the fix below.<br><br>Cheers,<br><br>Berk<br><br>diff --git a/src/kernel/topshake.c b/src/kernel/topshake.c<br>index c5f3957..78961c5 100644<br>--- a/src/kernel/topshake.c<br>+++ b/src/kernel/topshake.c<br>@@ -204,7 +204,7 @@ void make_shake (t_params plist[],t_atoms *atoms,gpp_atomtype_t at,int nshake)<br> p.C1 = pr->param[i].C2;<br> add_param_to_list (&(plist[F_CONSTR]),&p);<br> } else {<br>- copy_bond(pr,i,j++); <br>+ copy_bond(pr,j++,i); <br> }<br> }<br> pr->nr = j;<br><br><br><div><div id="SkyDrivePlaceholder"></div>> Date: Mon, 21 May 2012 11:13:46 +0200<br>> From: sebastian.waltz@physik.uni-freiburg.de<br>> To: gmx-users@gromacs.org<br>> Subject: [gmx-users] constraints hbonds with 4.6<br>> <br>> Hi all together,<br>> <br>> I am testing the 4.6 dev version of gromacs with heterogeneous<br>> acceleration (force field: amber99-ildn) on a 95 residue protein (all<br>> atom model) in SPCE and run into major troubles using in the .mdp file<br>> option constraints = hbonds with the default lincs parameters. The<br>> system is exploding with the standard lincs warning (relative constraint<br>> deviation after LINCS ......). Everything is working fine with the<br>> option constraints = all-bonds or when I constrain all bonds with<br>> hydrogen atoms manually in the .top file (which is a lot of effort).<br>> Using gmxdump to search the .tpr file for the constraints I can't find<br>> the bond constraints using the constraints = hbonds. Therefore I am<br>> wondering if the very useful option is not included in the 4.6 version<br>> of grompp or if there is something equal I don't know anything about.<br>> <br>> Thank a lot for any response<br>> <br>> Sebastian<br>> <br>> <br>> -- <br>> gmx-users mailing list gmx-users@gromacs.org<br>> http://lists.gromacs.org/mailman/listinfo/gmx-users<br>> Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting!<br>> Please don't post (un)subscribe requests to the list. Use the <br>> www interface or send it to gmx-users-request@gromacs.org.<br>> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists<br></div> </div></body>
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