Dear, Thanks a lot Justin. I created a box containing mixed solution of 20 hexanol molecues and 20 octanol molecules in water. However, when I run grompp and mdrun commands, gromacs noticed errors with the topol.top file for this mixed system.
So please help me to create a suitable topol.top file to this system. Thanks a lot. Best regards, Cuong 2011/11/7 Justin A. Lemkul <jalem...@vt.edu> > > > Justin A. Lemkul wrote: > >> >> >> cuong nguyen wrote: >> >>> Dear, >>> >>> I would like to create a solution of mix substances (hexanol and >>> octanol) in water. I got top files and gro files of these alcohols from >>> PRODRG server. However I do not know how to mix these top file to create >>> topol.top file for this mixture. >>> >>> >> Please read the tutorial: >> >> http://www.gromacs.org/**Documentation/Tutorials#**Heterogeneous_Systems<http://www.gromacs.org/Documentation/Tutorials#Heterogeneous_Systems> >> >> > Also possibly useful: > > http://www.gromacs.org/**Documentation/How-tos/Mixed_**Solvents<http://www.gromacs.org/Documentation/How-tos/Mixed_Solvents> > > -Justin > > > -- > ==============================**========== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<http://www.gromacs.org/Support/Mailing_Lists/Search>before > posting! > Please don't post (un)subscribe requests to the list. Use the www > interface or send it to gmx-users-requ...@gromacs.org. > Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- Nguyen Van Cuong PhD student - Curtin University of Technology Mobile: (+61) 452213981
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