[gmx-users] Steepest Descents converged to machine precision in XX steps

Justin Lemkul 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
> https://drive.google.com/file/d/0BxaQk_pcR9vibm9YaG9oQ0o5bmM/view?usp=sharing
> 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


More information about the gromacs.org_gmx-users mailing list