[gmx-users] Maximun time-step recommended in the grompp part for each system
Mario Fernández Pendás
mariofp77 at gmail.com
Mon Dec 15 15:39:25 CET 2014
Thank you very much for your help.
I will try to find out how that limit is obtained. But of course any useful
reference would be very much appreciated.
2014-12-15 14:50 GMT+01:00 Justin Lemkul <jalemkul at vt.edu>:
> 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
>> 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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