Have you visualised the system to see what it is about that water that
is generating such a high force?
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 Wed, 11 Jul 2018 at 00:57, Nagasree Garapati
wrote:
>
>
> Hi
>
>
> I am trying to run some simulations on Metal-Organic frameworks like ZIF-8. I
> have obtained both structure file (from CCDC) and forcefield data from
> literature and I was able to successfully run energy minimization, and
> equilibirum MD (NVT and NPT) simulations on the crystal structure of MOF. But
> when I tried to perform energy minimization for a system of MOF in water (by
> putting MOF in a box and solvating using gmx solvate), I am getting following
> message and forces are very high on water molecules. I am not how to overcome
> this problem, any thoughts are appreciated.
>
>
> "Energy minimization has stopped, but the forces have not converged to the
> requested precision Fmax < 5 (which may not be possible for your system). It
> stopped because the algorithm tried to make a new step whose size was too
> small, or there was no change in the energy since last step. Either way, we
> regard the minimization as converged to within the available machine
> precision, given your starting configuration and EM parameters.
>
> writing lowest energy coordinates.
>
> Steepest Descents converged to machine precision in 95 steps,
> but did not reach the requested Fmax < 5.
> Potential Energy = -3.38556029741624e+13
> Maximum force = 2.45386477264935e+25 on atom 306
> Norm of force = 1.49337454338593e+24"
>
>
>
> Thank You
>
>
>
> With Regards
> Nagasree Garapati
> Research Assistant Professor
> Dept of Chemical and Biomedical Engineering
> West Virginia University
> PO Box 6102
> Morgantown, WV 26506-6102
> 304 293-5028(O)
> 304 276-3674(M)
>
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