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 help me. Thank you very much. Best regards, Cuong 2011/11/7 Dallas Warren <dallas.war...@monash.edu> > Might I suggest you actually state what you don’t understand. Otherwise > you are leaving an open ended question for people to respond to, which they > are unlikely to do so. The more specific and more detail you put into your > question, the more likely you are to get some useful assistance.**** > > ** ** > > “table-extension = 20 ; (nm) !IMPORTANT! Set this so that rvdw + > table-extension equals half of the box's longest diagonal.”**** > > ** ** > > Are you aware of the situation to which that sample .mdp file is used? Is > that situation applicable for what you are doing?**** > > ** ** > > Catch ya, > > Dr. Dallas Warren**** > > Medicinal Chemistry and Drug Action**** > > Monash Institute of Pharmaceutical Sciences, Monash University > 381 Royal Parade, Parkville VIC 3010 > dallas.war...@monash.edu**** > > +61 3 9903 9304 > --------------------------------- > When the only tool you own is a hammer, every problem begins to resemble a > nail. **** > > ** ** > > *From:* gmx-users-boun...@gromacs.org [mailto: > gmx-users-boun...@gromacs.org] *On Behalf Of *Ravi Kumar Venkatraman > *Sent:* Saturday, 5 November 2011 8:13 PM > *To:* gmx-users@gromacs.org > *Subject:* [gmx-users] Regarding Table Extension**** > > ** ** > > *Dear All, > This is the site where they have mentioned like the sum of > the longest diagnol of the box + rlist = table extension > > http://smog.ucsd.edu/MDP_sample.html > > Further whatever that was mentioned in the manual I could not understand. > I kindly request any one of you to explain me the same. > > Thank you* > > *With Regards, > Ravi Kumar Venkatraman, > IPC Dept., IISc, > Bangalore, INDIA. > > +91-9686933963.***** > > -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > 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 > -- Nguyen Van Cuong PhD student - Curtin University of Technology Mobile: (+61) 452213981
-- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at 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
