[gmx-users] energy minimization

[Dallas Warren]

 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.warren at 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_farhadi at 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-request at gromacs.org.