Many thanks 2011/11/15 Mark Abraham <mark.abra...@anu.edu.au>
> On 15/11/2011 9:17 PM, xiaojing gong wrote: > > .......I am not sure.......Do you have some suggestions? > > > No. The two functional forms are incompatible. GROMACS only allows you to > define one set of nonbonded parameters, so you can only use one functional > form in a given simulation. This is fixed in the [defaults] section. I > suggest you go and look at how the literature models CNT plus water. > > Mark > > > > 在 2011年11月15日 上午11:05，Mark Abraham <mark.abra...@anu.edu.au>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 <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 >>> 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 >>> >> >> >> >> -- >> 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 >> > > > > > > -- > 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 >
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