Hi, With which set of parameters are you able to reproduce the original parametrization results?
Mark On Tue, Feb 3, 2015 at 8:04 AM, sujithkakkat . <sujithk...@gmail.com> wrote: > Dear all, > > I tried simulating the CO2-water mixture with CO2 at a low > concentration (0.003 mole fraction) at various temperatures at 1 atmos. > > I used the EPM2 parameters for the CO2 molecules which includes a flexible > OCO angle. I did a separate simulation on the similar system with CO2 model > constructed using virtual sites (following Justin Lemkul's tutorial) , with > the interaction parameters same as the EPM2 model. > > In both cases the water model TIP4P was used. > > I ran 5ns simulation after equilibrium was attained for the T and P values. > > When plotting the mean square displacement and fitting the graph to get > the diffusion coefficients, what I find is that the diffusion coefficient > obtained in the case of the CO2 model using virtual sites is much higher > (approximately two times) of that obtained for the EPM2 model without the > virtual sites. > > Let me know if any one came across this before. I would like to hear from > the more experienced users, what they think about this. > > I will provide further details on the topology and MD parameters if > necessary. > > Regards, > > Sujith. > -- > 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.