On 15/11/2011 9:03 PM, xiaojing gong wrote: > Many thanks for reply. > Another question, If I use Buckingham potential for CNT, and I want to > simulate CNT and water, shall I also transfer the SPC.itp from LJ to > Buckingham potential? > > The most important is how to transfer? > I will appreciate it if you can give me any suggestions.
How would you compute VDW interactions between carbon atoms and water atoms? Mark > > Best > XJ > > 2011/11/14 Mark Abraham <mark.abra...@anu.edu.au > <mailto:mark.abra...@anu.edu.au>> > > On 15/11/2011 2:00 AM, xiaojing gong wrote: > > Hi dear all, > For Buckingham potential， there is three parameters A B C > In GMX, the units of A B C is the kJ/mol, nm, kJ/mol*nm^6， am > I right? > > > Manual section 2.2 defines the units, and 4.1.2 defines the > functional form. > > Mark > -- > gmx-users mailing list gmx-users@gromacs.org > <mailto: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 > <mailto:gmx-users-requ...@gromacs.org>. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > >
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