[gmx-users] Tau-t should be at least 20 times larger than nsttcouple*dt

[Justin Lemkul]

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On 1/11/16 12:12 PM, Poncho Arvayo Zatarain wrote:

 > Warning: For proper integration of the Nose-Hoover thermostat, tau-t (0.1)
 > should be at least 20 times larger than nsttcouple*dt (0.01)

Well, 0.1 / 0.01 = 10, so your tau_t is too short, and grompp tells you what the 
ratio should be, so it's simple arithmetic.  One of (1) tau_t, (2) nsttcouple, 
or (3) dt needs to be changed accordingly.

-Justin

-- 
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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
http://mackerell.umaryland.edu/~jalemkul

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