[gmx-users] Restraints for specific residues
gontchar at gmail.com
Tue Jan 31 09:14:00 CET 2012
So for every residue I need to specify their atoms, am I right?
2012/1/31 Mark Abraham <Mark.Abraham at anu.edu.au>:
> On 31/01/2012 7:06 PM, Андрей Гончар wrote:
>> 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]
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