In my opinion, it is an acceptable solution to take these parameters as is.
Especially, if you write some wise words about philosophy of FF compatibility/trasferability and pairwise interactions for your methodology section. Dr. Vitaly V. Chaban On Wed, Jun 25, 2014 at 8:02 AM, Mark Abraham <mark.j.abra...@gmail.com> wrote: > If you're happy that such parameters might work with your intended force > field, then you only need to build them into a topology. Assuming you have > some GROMACS experience, check out the relevant parts of chapters 4 and 5 > of the manual. > > Mark > On Jun 25, 2014 4:01 AM, "라지브간디" <ra...@kaist.ac.kr> wrote: > >> Dear Dr. Vitaly V. Chaban, >> >> >> The charges and non-bonded interactions of Carbon monoxide are set to give >> approximate agreement with the experimental dipole & quardrupole moments ( >> J.E. Straub, M. Karplus, Chemical Physics, 1991). >> >> >> According to this article, with the specific point charges and LJ >> parameters fit to give good agreement with the multipole moments of CO as >> well as lattice constant for the Myoglobin with CO structure ( Written for >> >> >> Charmm ff) >> >> >> Hence, i would like to know how do i interpret this values in charmm27 ff >> in gromacs? Thank you for your concern. >> Msg: 3 >> Date: Tue, 24 Jun 2014 11:26:02 +0200 >> From: "Dr. Vitaly Chaban" <vvcha...@gmail.com> >> To: gmx-us...@gromacs.org >> Subject: Re: [gmx-users] Charges & non-bonded interaction values usage >> in different force fields >> Message-ID: >> <capxdd+y4fndzeel-d+wect_tmfjkq0co28dmhbsgcxgdrvc...@mail.gmail.com> >> Content-Type: text/plain; charset=UTF-8 >> >> Can you perhaps kindly explain us how "charges and non-bonded >> interaction values" were "experimentally determined"? >> >> Dr. Vitaly V. Chaban >> >> On Tue, Jun 24, 2014 at 10:37 AM, Rj <ra...@kaist.ac.kr> wrote: >> > Dear all, >> >> >> > Experimentally determined charges and non-bonded interaction values for >> ligand atoms ( Written in charmm) can be used directly in gromacs provided >> charmm27.ff ? or does it need any conversion to use it in gromacs based >> charmm27.ff? >> > >> >> >> >> -- >> Gromacs Users mailing list >> >> * Please search the archive at >> http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before >> posting! >> >> * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists >> >> * For (un)subscribe requests visit >> https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or >> send a mail to gmx-users-requ...@gromacs.org. >> > -- > Gromacs Users mailing list > > * Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! > > * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists > > * For (un)subscribe requests visit > https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a > mail to gmx-users-requ...@gromacs.org. -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.
