[gmx-users] Constraining a part of the system
rahul.seth.gromacs at gmail.com
Tue Sep 17 16:10:33 CEST 2013
On Tue, Sep 17, 2013 at 10:03 AM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 9/17/13 10:00 AM, HANNIBAL LECTER wrote:
>> Is there a way to constraint bonds of a part of the system while keeping
>> the other part flexible? For example for a simulation with two proteins, I
>> would like to constraint the bonds of one and would like to keep the other
>> I would prefer to use LINCS to constraint the system
> Set the constraints explicitly in the topology of one protein using a
> [constraints] directive. Then set "constraints = none" in the .mdp file.
> The constraints read from the topology will override the .mdp setting
> while leaving all other bonds unconstrained.
> Justin A. Lemkul, Ph.D.
> Postdoctoral Fellow
> Department of Pharmaceutical Sciences
> School of Pharmacy
> Health Sciences Facility II, Room 601
> University of Maryland, Baltimore
> 20 Penn St.
> Baltimore, MD 21201
> jalemkul at outerbanks.umaryland.**edu <jalemkul at outerbanks.umaryland.edu> | (410)
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