[gmx-users] Restraints for specific residues

[Андрей Гончар]

Ok, thanks

2012/1/31 Mark Abraham <Mark.Abraham at anu.edu.au>:
> On 31/01/2012 7:14 PM, Андрей Гончар wrote:
>>
>> So for every residue I need to specify their atoms, am I right?
>
>
> Yeah. One way is to use make_ndx to select the atoms in the residues and
> make an index file group, then genrestr, then #include the generated .itp
> file.
>
> Mark
>
>
>>
>> 2012/1/31 Mark Abraham<Mark.Abraham at anu.edu.au>:
>>>
>>> On 31/01/2012 7:06 PM, Андрей Гончар wrote:
>>>>
>>>> Hi!
>>>> Is it possible to specify which residues to restrain during MD
>>>> simulation?
>>>> For example I have a protein, but I don't want to restrain all the
>>>> molecule, but a part.
>>>> How can I do this?
>>>>
>>> See http://www.gromacs.org/Documentation/How-tos/Position_Restraints. You
>>> need to choose the atoms and create a suitable [position_restraints]
>>> section.
>>>
>>> Mark
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>>
>>
>>
>
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-- 

Андрей Гончар