The constant angle has a weird units of kJ /mol rad^n while the angle is in degrees. Does not make sense but at least I know where I made a mistake...
On Wed, Jun 12, 2013 at 10:43 PM, Justin Lemkul <[email protected]> wrote: > > > On 6/12/13 10:01 AM, Steven Neumann wrote: > >> Dear Gmx Users, >> >> I run a simulation with quartic angle potential. These function has two >> minima at 100 at 120 degrees. However, seems from my simulation that it is >> not applied... all angles are around 180 degrees and my chain is a line >> chain (straight). >> >> I have in my topology >> >> [ angles ] >> ; i j k funct th0 C0 C1 C2 C3 C4 >> 1 2 3 6 0 1389.5 -46.9053 0.59033 -0.00328291 >> 0.00000680894 >> >> in the log file the quartic potential is shown every time. Can it be the >> reason of th0 to be zero? >> >> > That's what I'd suspect. > > -Justin > > -- > ==============================**========== > > Justin A. Lemkul, Ph.D. > Research Scientist > Department of Biochemistry > Virginia Tech > Blacksburg, VA > jalemkul[at]vt.edu | (540) 231-9080 > http://www.bevanlab.biochem.**vt.edu/Pages/Personal/justin<http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin> > > ==============================**========== > -- > gmx-users mailing list [email protected] > http://lists.gromacs.org/**mailman/listinfo/gmx-users<http://lists.gromacs.org/mailman/listinfo/gmx-users> > * Please search the archive at http://www.gromacs.org/** > Support/Mailing_Lists/Search<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 [email protected]. > * Can't post? Read > http://www.gromacs.org/**Support/Mailing_Lists<http://www.gromacs.org/Support/Mailing_Lists> > -- gmx-users mailing list [email protected] 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 [email protected]. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
