Selon Yang Ye <[EMAIL PROTECTED]>: > Deshuffling shall be made before 2), 3) and 4).
Furthermore, be aware that if you use the 'sort' option, you'll also need to desort ... IIRC, there is a g_desort program that does all in one (it was published on the list some time ago), and should be avaialbe in next gromacs version. Stéphane > On 9/14/2007 11:36 AM, Frankie Montenegro wrote: > > Hi guys, > > > > A stupid question: I got myself confused with this > > shuffling/deshuffling thing, which I > > shouldn't have been doing with protein in the first place. So this > > are my steps, done > > on the same 4 nodes, please tell me whether I was supposed to do any > > deshuffling > > of .trr and .gro files, and following which steps: > > 1)minimization, supplied output .gro to the next step > > 2)equilibration, supplied output .gro to the next step > > 3) NVT run, supplied output .gro and .trr to the next step > > 4) NPT run > > > > A simple YES or NO for each step will suffice. > > > > Thanks, > > Frankie > > _______________________________________________ > > gmx-users mailing list gmx-users@gromacs.org > > http://www.gromacs.org/mailman/listinfo/gmx-users > > Please search the archive at http://www.gromacs.org/search before posting! > > 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 > > > > > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at http://www.gromacs.org/search before posting! > 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 > _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/search before posting! 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
