The GROMACS 4 JCTC paper reports some protocols and comparative results with NVE working well, IIRC.
Mark On Thu, May 23, 2013 at 11:59 PM, cyberjhon <cyberj...@hotmail.com> wrote: > Hi Guys > > I have been trying by all means to get a real good Energy conservation in > NVE simulations using gromacs > but it has been almost impossible for me. > I have tried many different combinations of Coulomb and VdW parameters and > changed the cut off radius and nothing. > 1. Have you ever obtained energy conservation in Gromacs? > 2. Under what conditions ? for what system? > 2. Do you have a set of parameters that works to obtain energy > conservation? > if you can share with me the mdp file, I will appreciate it. > My system is Human Papiloma Virus virus-like particle T=1 inmersed in SPC > water. > > Thanks > > John Michael Espinsoa Duran > > > > -- > View this message in context: > http://gromacs.5086.x6.nabble.com/Have-your-ever-got-a-real-NVE-simulation-good-energy-conservation-in-gromacs-tp5008501.html > Sent from the GROMACS Users Forum mailing list archive at Nabble.com. > -- > 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 > -- 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
