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. Best XJ 2011/11/14 Mark Abraham <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 > 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> >
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