Re: [gmx-users] Aggregation or phase separation
https://doi.org/10.1021/la2022903 Best tool at the moment is simple visual observation. Load it using your favourite visualiser and see what it looks like compared to the known phase structures i.e. micellar, reverse micellar, hexagonal, phase separated etc. I have a tool/method coming out in the future, but it is not available for use yet. Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu - When the only tool you own is a hammer, every problem begins to resemble a nail. On 10 October 2017 at 21:44, gozde ergin wrote: > Dear Dr. Warren; > > Is there any publication that I can read? > Also could you please give me hint how to define the phase of aggregates in > water by using Gromacs tool? > My PhD defence is in two weeks and I would like to answer if get any question > :) > > Bests >> On 09 Oct 2017, at 23:16, Dallas Warren wrote: >> >> There isn't really anything currently. >> >> It is an issue we deal with, have a few things currently do that are >> published. Have another in the works. >> Catch ya, >> >> Dr. Dallas Warren >> Drug Delivery, Disposition and Dynamics >> Monash Institute of Pharmaceutical Sciences, Monash University >> 381 Royal Parade, Parkville VIC 3052 >> dallas.war...@monash.edu >> - >> When the only tool you own is a hammer, every problem begins to resemble a >> nail. >> >> >> On 10 October 2017 at 01:08, gozde ergin wrote: >>> I am using Gromacs to study the cis-pinonic acid aggregation in water. >>> In order to use the Gibbs-duhem relation, I would like to know if these >>> aggregates form inside the water are pseudo-phase or separate phase? >>> Do you have any hint how to define the phase of aggregates in water by >>> using Gromacs tool? >>> >>> Thanks in advance. >>> -- >>> 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. > > -- > 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.
Re: [gmx-users] Aggregation or phase separation
Dear Dr. Warren; Is there any publication that I can read? Also could you please give me hint how to define the phase of aggregates in water by using Gromacs tool? My PhD defence is in two weeks and I would like to answer if get any question :) Bests > On 09 Oct 2017, at 23:16, Dallas Warren wrote: > > There isn't really anything currently. > > It is an issue we deal with, have a few things currently do that are > published. Have another in the works. > Catch ya, > > Dr. Dallas Warren > Drug Delivery, Disposition and Dynamics > Monash Institute of Pharmaceutical Sciences, Monash University > 381 Royal Parade, Parkville VIC 3052 > dallas.war...@monash.edu > - > When the only tool you own is a hammer, every problem begins to resemble a > nail. > > > On 10 October 2017 at 01:08, gozde ergin wrote: >> I am using Gromacs to study the cis-pinonic acid aggregation in water. >> In order to use the Gibbs-duhem relation, I would like to know if these >> aggregates form inside the water are pseudo-phase or separate phase? >> Do you have any hint how to define the phase of aggregates in water by using >> Gromacs tool? >> >> Thanks in advance. >> -- >> 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. -- 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.
Re: [gmx-users] Aggregation or phase separation
There isn't really anything currently. It is an issue we deal with, have a few things currently do that are published. Have another in the works. Catch ya, Dr. Dallas Warren Drug Delivery, Disposition and Dynamics Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3052 dallas.war...@monash.edu - When the only tool you own is a hammer, every problem begins to resemble a nail. On 10 October 2017 at 01:08, gozde ergin wrote: > I am using Gromacs to study the cis-pinonic acid aggregation in water. > In order to use the Gibbs-duhem relation, I would like to know if these > aggregates form inside the water are pseudo-phase or separate phase? > Do you have any hint how to define the phase of aggregates in water by using > Gromacs tool? > > Thanks in advance. > -- > 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.
[gmx-users] Aggregation or phase separation
I am using Gromacs to study the cis-pinonic acid aggregation in water. In order to use the Gibbs-duhem relation, I would like to know if these aggregates form inside the water are pseudo-phase or separate phase? Do you have any hint how to define the phase of aggregates in water by using Gromacs tool? Thanks in advance. -- 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.
