[gmx-users] Decrease position restraints force constant on the fly

[Zheng Ruan]

Hi Dawid,

If I understand correctly, you may able to control the restraint using
plumed. Check the "Moving on a more complex path" in this tutorial (
https://plumed.github.io/doc-v2.3/user-doc/html/belfast-5.html).

Ruan

On Mon, Mar 12, 2018 at 10:38 AM, Justin Lemkul <jalemkul at vt.edu> wrote:

>
>
> On 3/12/18 10:37 AM, Dawid das wrote:
>
>> Dear Gromacs Users,
>>
>> Is possible to decrease force constant for position restraints as the MD
>> simulation progresses? For instance I start with 1000 kJ/(mol *nm2) and
>> after 20 ps I go
>> to 800 kJ/(mol*nm2), then after 20 ps to 600 kJ/(mol*nm2), etc.?
>>
>
> No, you have to do individual simulations with different force constants.
>
> -Justin
>
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