Thank you professor Justin for the kind help! I am wondering if you can provide me some links about hyperpolarization protection since I want to know where the parameters in "POL2" come from. Maybe I missed something, but I did not find corresponding parameters in the SWM4-NDP reference. Best wishes,Xiaohui
> Date: Tue, 4 Aug 2015 19:23:42 -0400 > From: [email protected] > To: [email protected] > Subject: Re: [gmx-users] Error:EM did not converge while using polarizable ion > > > > 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]. -- 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].
