On 8/4/15 5:40 PM, 折晓会 wrote:
Thank you professor Justin and Chaban for helpful suggestions! In the topology file, I choose "POL2" for water and anions, and the simulation seems working well now. The results of energy minimization are:
Hyperpolarization protection is often needed in polarizable simulations, so the use of "POL2" in the virtualchemistry.org files makes a big difference. Without this effect, polarization catastrophe is common.
Steepest Descents converged to machine precision in 8755 steps, but did not reach the requested Fmax < 1. Potential Energy = -3.0687320e+04 Maximum force = 1.7012895e+02 on atom 2499 Norm of force = 7.2500138e+00 Are the results reasonable for the polarizable models? I am wondering why the final force does not match Fmax < 1.
You'll never reach such a tolerance for the whole system using steepest descent in singe precision. That said, the outcome is perfectly reasonable. The value of emtol = 1 in the context of the Drudes/shells is that the maximum allowable force on the Drudes themselves is set to 1 during the run for the purposes of the SCF relaxation.
-Justin -- ================================================== Justin A. Lemkul, Ph.D. Ruth L. Kirschstein NRSA Postdoctoral Fellow Department of Pharmaceutical Sciences School of Pharmacy Health Sciences Facility II, Room 629 University of Maryland, Baltimore 20 Penn St. Baltimore, MD 21201 [email protected] | (410) 706-7441 http://mackerell.umaryland.edu/~jalemkul ================================================== -- 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 [email protected].
