Many thanks Brian ! On Tue, Jul 28, 2015 at 12:50 AM, Brian Yoo <brian.s.yoo...@nd.edu> wrote:
> Hi Tamrisa, > > Sorry for the slow response. Was a bit busy this weekend. I'm guessing you > are using Bhargava and Klein's model? I made a mistake in setting the > number of exclusions to 3 rather than 2 for their model. After I made that > change, things ended up working out. If you are using the SDK water model, > I should mention I also had some issues of the water freezing depending on > how I set my initial conditions. Annealing the system resolved that issue > (~400 K for a few ns). > > Hope this helps! > > Regards, > Brian > > On Saturday, July 25, 2015, Tamisra Pal <tamisra1...@gmail.com> wrote: > > > Hi Brian : > > > > I am also having a similar kind of issue in running a simulation of CG > > model > > Ionic liquid molecules having tabulated 9-6 LJ potential . Surprisingly > , I > > find that the density steadily increasing even after 30 ns , and the box > > length consequently decreasing . Though the temperature , pressure are > OK . > > In my case I have used tc-grps = system . > > > > Can you tell me how to resolve this issue ? Are there any other > techniques > > without using separate temperature couplings for group molecules? > > > > Thanks > > > > Tamisra > > > > -- > > > > > > > > > > -- > > Tamisra Pal > > > > Post Doctoral Research Fellow > > Technische Universität Darmstadt > > Institut für Festkörperphysik > > Hochschulstraße 6 > > 64289 Darmstadt , Germany > > -- > > 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 <javascript:;>. > -- > 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. -- Tamisra Pal -- 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.
