OK. I found my function type "1" and used k_b in [kJ/mol/nm^2]. Vitaly
On Fri, Feb 5, 2010 at 5:39 PM, Erik Marklund <er...@xray.bmc.uu.se> wrote: > It depends on the function type. See the table "Intramolecular interaction > definitions" in chapter 5 of the gromacs manual. There you can se the units > associated with the different kinds of interactions. > > Erik > > Vitaly V. Chaban skrev: >> >> Hi, >> >> In what units does gromacs MD engine treats harmonic bond constants? >> In the tutorial, there is a hint about fourth-power potential (related >> to GROMOS-96 FF) which I guess should have a constant in >> [kJ/mol/nm^4], but not in [kJ/mol/nm^2]. Although it seems by the >> absolute value that in the existing FFs (.../top/) including GROMOS96 >> they appear in [kJ/mol/nm^2]. >> >> If the own FF is used, in what units should one type the values of k_b >> in topology file for GROMPP to understand it correctly? My variant is >> [kJ/mol/nm^2]. Please let me know if I'm true. >> >> Thanks. >> > > > -- > ----------------------------------------------- > Erik Marklund, PhD student > Laboratory of Molecular Biophysics, > Dept. of Cell and Molecular Biology, Uppsala University. > Husargatan 3, Box 596, 75124 Uppsala, Sweden > phone: +46 18 471 4537 fax: +46 18 511 755 > er...@xray.bmc.uu.se http://xray.bmc.uu.se/molbiophys > > -- Vitaly V. Chaban, Ph.D. http://www-rmn.univer.kharkov.ua/chaban.html -- 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
