.......I am not sure.......Do you have some suggestions? 在 2011年11月15日 上午11:05，Mark Abraham <[email protected]>写道：
> 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 <[email protected]> > >> 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 [email protected] >> 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 [email protected]. >> Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> > > > > -- > gmx-users mailing list [email protected] > 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 [email protected]. > Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >
-- gmx-users mailing list [email protected] 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 [email protected]. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
