Some examples of the pressure fluctuations that you can get can be seen here: https://twitter.com/dr_dbw/status/968624615063937025
Pressure is a macroscopic property. The smaller the system, the larger the fluctuations will be. 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 Fri, 13 Mar 2020 at 02:03, Afsane Farhadi <afsane_farh...@yahoo.com> wrote: > hiI want to simulate a box of methyldiethanol amine and see the actual > density . I set 100 amine molecules in a cubic box 4×4×4 (nm^3)I first used > energy minimization for 400ps . then I used npt for 2ns. I saw a lot > fluctuation in pressure .pressure is 1bar.I used Rahman ....barostat. is my > procedure correct? what is the suitable fluctuation around pressure?what is > the number of compressibility isotherm of MDEA? > Sent from Yahoo Mail on Android > -- > 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.
