[gmx-users] Steepest Descents converged to machine precision in XX steps
jalemkul at vt.edu
Tue Mar 7 13:43:24 CET 2017
On 3/7/17 7:34 AM, Nikhil Maroli wrote:
> Dear All gromacs users,
> At the end of the minimization im getting log as given in the link
> When i take this result for equilibration it gives LINCS warning...
As you should expect. You have "inf" (infinite) force on one of the atoms.
This indicates the starting coordinates are totally unphysical, and energy
minimization can't do anything about it.
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
jalemkul at outerbanks.umaryland.edu | (410) 706-7441
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