[gmx-users] mdp

[Justin Lemkul]

On 10/16/16 2:16 PM, Parvez Mh wrote:
> Hey;
>
> Go through the link <http://manual.gromacs.org/online/mdp_opt.html#bond>.
> You will get everything about your purpose. By the way,  you could use
> *constraints=none
> .  *But you have to make sure you use proper *timestep* while using no
> constraint.
>

Constraints such as SETTLE for rigid water would also have to be turned off with 
"define = -DFLEXIBLE" but most water models are not designed to be used in 
flexible form, so this is not typically done during MD.

-Justin

-- 
==================================================

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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