[gmx-users] Position restraint some molecules of a moleculetype in a system

[Mark Abraham]

Hi,

Because [position_restraints] are a per-moleculetype directive, the only
way you can do this is to have two [moleculetypes] and adapt your
[molecules] section accordingly, so that the coordinate order still matches
your topology order, e.g.
[molecules]
protein 1
ligand_a 2
ligand_a_restrained 1
ligand_a 1
ligand_a_restrained 3
sol 324

Mark

On Mon, Aug 10, 2015 at 1:22 PM Khuong Truong Gia <khuongtg at gmail.com>
wrote:

> Hi all,
>
> I am using gromacs to run md simulation and I in my system I have 10
> molecules of moleculetype A. I want to set position restraint for 3
> molecules of moleculetype A and let 7 remained molecules relax. Can anyone
> help me to archive this goal?
>
> Thank you very much,
> Khuong
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