[gmx-users] Freezing some residues in equillibrium state?

[Erik Marklund]

On Mar 19, 2013, at 11:45 AM, Justin Lemkul wrote:

> On 3/19/13 5:44 AM, 라지브간디 wrote:
>> Anyone tell me how do I freeze the particular residues in NPT-NVT  
>> equillibrium steps ? I want them in same conformation as pdb for  
>> further production run ? Thanks in advance
>>
>
> Use freezegrps or strong position restraints.

But note that if you release frozen groups after equilibration your  
system may need further time to equilibrate.

Erik