[gmx-users] Help regarding applying constraint on individual molecule in a system

[Justin Lemkul]

On 2/1/19 10:24 AM, anupama sharma wrote:
> Dear user's,
>      I need help regarding constraint. I am doing simulation of water (
> tip4p/2005) and carbon nanotube and want to put constraint only on carbon
> nanotube as after nvt simulation I had observed that carbon nanotube is
> getting deformed.

What you are looking for are restraints (biasing potentials to keep 
atoms near a fixed reference), not constraints (which fix bond lengths). 
gmx genrestr can generate a position restraint topology file.

-Justin

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Justin A. Lemkul, Ph.D.
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