Hi Elias, A more detailed description of the actual error would make it a whole lot easier for us to help out. Perhaps a copy of the actual error message too.
/Erik On Mon, 2006-09-18 at 18:02 -0300, Elias santos wrote: > Hi! > I have a question . I am working with a protein that they will count > two > centers FES co-ordinated for cisteins, these cisteins were not on to > iron > atoms, thus I modified the archive itp only with respect the bonds, > no > angles or diedrals, to bind to these two residuos. After the > minimização, I > made one md with restricted position, when I make the total dynamic > with I > tie occurs error in the algorithm shake and it stops in the first > steps > informing that I did not obtain to set molecules of water. I am using > the > field of force of gromacs (option 4) and the water is spc216. > ESS > _______________________________________________ > gmx-users mailing list [email protected] > http://www.gromacs.org/mailman/listinfo/gmx-users > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php -- Erik Marklund, PhD Student, Molecular Biopcysics group, Dept. of Cell and Molecular Biology, Uppsala University. Husargatan 3, Box 596, 75124 Uppsala, Sweden phone: +46 18 471 4537 fax: +46 18 511 755 [EMAIL PROTECTED] _______________________________________________ gmx-users mailing list [email protected] http://www.gromacs.org/mailman/listinfo/gmx-users Please don't post (un)subscribe requests to the list. Use the www interface or send it to [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
