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 <nagasree.garap...@mail.wvu.edu> 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<tel:304%20293-5028>(O) > 304 276-3674(M) > > -- > 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.