Hi Lin, >From the amount of questions you pose on the user list and the unfamiliarity you display with Gromacs/MD basics, it seems that you're not as experienced with 1. MD, 2. Gromacs and 3. Force fields as you should be when you modify parameters. That's an experienced-level topic on which you can burn your fingers when you don't know what you're doing. Learn to crawl, then learn to walk. Learn to walk, then learn to run.
Cheers, Tsjerk On Sat, Sep 27, 2008 at 9:33 PM, Florian Dommert <[EMAIL PROTECTED]> wrote: > * Chih-Ying Lin <[EMAIL PROTECTED]> [2008-09-27 11:20:07 -0700]: > >> Hi >> There are several parameters to determine a TIP4P or TIP4P-Ew water. >> r(OH), Å >> HOH, deg >> r(OM), Å >> A × 10???3, kcal Å12/mol >> B, kcal Å6/mol >> q(M) >> q(H) >> dipole moment >> . >> . >> . >> etc.... >> >> >> But, from the tip4p.itp, I only found >> r(OH), Å >> HOH, deg >> q(M) >> q(H) >> >> where are the other parameters to put in? >> >> Thank you >> Lin > > Hi Lin, > > just a small hint. If you want to adapt a Force Field or topology you > have to very very careful. You have to chose the correct units, > parameters and so on. This means you have to familiar with potentials > used in Gromacs and the dependencies between the different parameters. > The required information is contained in the manual but not in a bulk. It is > distributed, so take some time go through the manual and I am sure you will > find every information you require. > > Best Regards > > Flo > >> _______________________________________________ >> gmx-users mailing list gmx-users@gromacs.org >> http://www.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 [EMAIL PROTECTED] >> Can't post? Read http://www.gromacs.org/mailing_lists/users.php > > -- > Florian Dommert > Dipl.-Phys. > > Computational and Theoretical Softmatter & Biophysics group > > Frankfurt Institute for Advanced Studies > Johann-Wolfgang-Goethe University > > Ruth-Moufang-Str. 1 > 60438 Frankfurt am Main > > Phone: +49(0)69 / 798 - 47522 > Fax: +49(0)69 / 798 - 47611 > > EMail: [EMAIL PROTECTED] > Home: http://fias.uni-frankfurt.de/~simbio/Florian_Dommert > > _______________________________________________ > gmx-users mailing list gmx-users@gromacs.org > http://www.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 [EMAIL PROTECTED] > Can't post? Read http://www.gromacs.org/mailing_lists/users.php > -- Tsjerk A. Wassenaar, Ph.D. Junior UD (post-doc) Biomolecular NMR, Bijvoet Center Utrecht University Padualaan 8 3584 CH Utrecht The Netherlands P: +31-30-2539931 F: +31-30-2537623 _______________________________________________ gmx-users mailing list gmx-users@gromacs.org http://www.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 [EMAIL PROTECTED] Can't post? Read http://www.gromacs.org/mailing_lists/users.php
