Hi Luciano, Did you use -shuffle/-sort with grompp? This can change the order of molecules. It will be changed in the .tpr and hence in all the structure output of mdrun (xtc/trr/gro).
Cheers, Tsjerk On 11/1/07, Luciano Costa <[EMAIL PROTECTED]> wrote: > > Hi gmx'users, > > I runnning MD simulation that the *.gro output file was written to > inverse, for instance: > > The *.gro file was; > > molecule > 8 > 1MOL1 ... > 1MOL1 ... > 1MOL1 ... > 1MOL1 ... > 2MOL2 ... > 2MOL2 ... > 2MOL2 ... > 2MOL2 ... > > so after MD simulation the *.gro file was modified, for example: > > > molecule > 8 > 1MOL2 ... > 1MOL2 ... > 1MOL2 ... > 1MOL2 ... > 2MOL1 ... > 2MOL1 ... > 2MOL1 ... > 2MOL1 ... > > Why do this occur in gro output file? would it will be that *.xtc and > *.trr also was written as *.gro file? How can I to correct it? What do I do, > please? > > Thanks! > > regards, > > Luciano Tavares > > -- > ### Luciano Tavares da Costa ### > Laboratory of Molecular Spectroscopy > ## IQ - University of Sao Paulo - Brazil ## > http://lem.iq.usp.br;[EMAIL PROTECTED] ################################## > > _______________________________________________ > gmx-users mailing list [email protected] > 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 > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623
_______________________________________________ gmx-users mailing list [email protected] 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
