Hi Mark, What you said reminds me to think deeply about my speculation. Thanks for your remind and I hope to discuss it with you when I get some ideas on that.
Peng Wu On Tue, Oct 13, 2009 at 10:02 AM, Mark Abraham <mark.abra...@anu.edu.au>wrote: > 吴鹏 wrote: > >> Hi Mark, >> >> Haha. Yes, your words is right. My objective is to study the interaction >> between ions and walls. I think the ions may be attached in the wall so the >> velocity getten from MD simulation is always bigger than the continuum >> theory's prediction. So I want to build a simulation on which ion can not be >> attached to the wall. My methods is to reduce the interaction of wall and >> ions on flow direction. That's my obeject. Any suggestion on that? Thanks in >> advance. >> > > Probably not, but you'd have to use more precise descriptions than > "attached in/to the wall" :-) Basically any time you make some perturbation > to the physics of some force field, you would need to do a lot of spadework > proving that you haven't produced a (garbage in => garbage out) system. > > Mark > > On Mon, Oct 12, 2009 at 8:45 PM, Mark Abraham > <mark.abra...@anu.edu.au<mailto: >> mark.abra...@anu.edu.au>> wrote: >> >> ?? wrote: >> >> Hi GMX users, >> >> I am doing a modified simulation which requires to eliminate an >> interaction at certain direction while remain the interaction at >> other directions. Since the itp files contain the C6 C12 of the >> interaction, it is impossible to only remain the interaction a >> one direction while eliminating the interaction at other >> directions. I am thinking of hacking the code while I have no >> idea of how to do it. Any suggestions on that? Thanks in advance. >> >> >> Start by describing your actual objective in general terms, and not >> pre-supposing the form of the solution (i.e. manually changing >> certain interactions). The above sounds like a recipe for disaster, >> even if you could make it work :-) >> >> 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/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/mailing_lists/users.php >> >> >> >> ------------------------------------------------------------------------ >> >> _______________________________________________ >> 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/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/mailing_lists/users.php >> > _______________________________________________ > 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/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/mailing_lists/users.php >
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