Gas phase simulations the inter-molecular interactions are smaller, and intra-molecular interactions dominate. Therefore total energy will be positive.
If it was filled with a solvent i.e. liquid phase, then inter-molecular inteactions dominate and the total energy will be negative. 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 Tue, 14 Apr 2020 at 01:59, Afsane Farhadi <afsane_farh...@yahoo.com> wrote: > hi friends I generated a box of mixed gas with gmx insert-molecules....I > ran an energy minimizing. the potential energy is 4.05e+07 and maximum > force is 1.25e+03.I used different algorithm likes cg and steep for > minimization. what do I have to do untill my system potential energy has > negative value??I need a information about energy minimizing and potential > energy. I know that positive value of potential energy means the > intermolecular interaction is weaker than intramolecular interaction but I > don't know how I can control this matter. please help > > 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.