[gmx-users] Ramping down the restraint on molecules

[Lakshman Ji Verma]

Thanks Justin

Regards,
Lakshman

On Thu, Jul 13, 2017 at 8:27 PM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 7/13/17 10:37 AM, Lakshman Ji Verma wrote:
>
>> Dear all,
>>
>> I want to ramp down the restraint on the two molecules from 1000k to 0 on
>> some time interval so that restraint is removed gradually. My colleagues
>> said that it can be done with single md parameter file in LAMMPS and NAMD.
>> Can this be done using a single .mdp file in Gromacs too?  Or I will have
>>
>
> No.
>
> to prepare different .mdp and restraint file for each step.
>>
>
> Yes.
>
> -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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