Do u mean to say that all the force fields available in gromacs are default to be used only for LJ potential.
On Wed, Dec 22, 2010 at 9:32 AM, Justin A. Lemkul <jalem...@vt.edu> wrote: > > > sreelakshmi ramesh wrote: > >> Dear justin, >> I am sorry the file is ffG43a1nb.itp.It < >> http://ffG43a1nb.itp.It> was a typing mistake. >> >> > The points I raised before still stand: > > 1. You're not using 43A1, you're using ffgmx, according to that message > from grompp. > > 2. You can't make a simple change to any of the force fields included in > Gromacs to magically convert them into using Buckingham potentials. None of > them were designed to do that. You'll have to basically re-write the > entirety of the ff*nb.itp file, and then validate that such a force field > model is even valid, because none of them were parameterized to be. > > -Justin > > On Wed, Dec 22, 2010 at 9:26 AM, Justin A. Lemkul <jalem...@vt.edu<mailto: >> jalem...@vt.edu>> wrote: >> >> >> >> Justin A. Lemkul wrote: >> >> >> >> sreelakshmi ramesh wrote: >> >> I am using gromos force field fotr my work and This force >> field's files come filled >> with LJ functions and now if i want to work with >> buckingham potential i changed in default section of force >> field ffG34a21.itp file but it gives me the follwing errors >> >> >> ERROR 77 [file ffgmxnb.itp, line 144]: >> Trying to add LJ (SR) while the default nonbond type is >> Buck.ham (SR) >> >> >> I should also add that if you think you're using Gromos96 (although >> from "ffG34a21.itp" it's not at all clear to me that you're using >> any legitimate form of it - 43A1? 43A2? something else?), you're >> not. The "ffgmx" force field is a modified form of Gromos87 that is >> antiquated and should not be used for new simulations, as described >> in detail in the manual. >> >> -Justin >> >> >> -- ======================================== >> >> Justin A. Lemkul >> Ph.D. Candidate >> ICTAS Doctoral Scholar >> MILES-IGERT Trainee >> Department of Biochemistry >> Virginia Tech >> Blacksburg, VA >> jalemkul[at]vt.edu <http://vt.edu> | (540) 231-9080 >> >> http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin >> >> ======================================== >> -- 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 >> >> >> > -- > ======================================== > > Justin A. Lemkul > Ph.D. Candidate > ICTAS Doctoral Scholar > MILES-IGERT Trainee > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin > > ======================================== > -- > 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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