[gmx-users] Maximun time-step recommended in the grompp part for each system

Justin Lemkul jalemkul at vt.edu
Mon Dec 15 14:50:19 CET 2014

On 12/15/14 6:57 AM, Mario Fernández Pendás wrote:
> Hi Justfin,
> First of all, thank you very much for your answer.
> At this point I am not running any particular simulation (that is why I
> said that I am not thinking in using any constraint algorithm, I am not
> concerned in solving practical problems by now), I am just trying to
> understand completely what is the theory behind this check_bonds_timestep()
> routine.
> This is why I am asking how it is obtained explicitly that 4.44 number.

Honestly, I have no idea where 4.44 comes from; probably some theoretical limit 
derived in some paper or shown in a textbook.  The adage that is repeated in 
nearly every reference I have is "10 time steps per fastest vibration in the 
system" in the absence of any constraints.



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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