[gmx-users] Flexible and posres

[Justin Lemkul]

On 2/14/18 12:18 PM, Iman Ahmadabadi wrote:
> Dear Mark,
>
> I forgot the D in -DPOSRES in the previous email. However I used the
> "define = -DFLEXIBLE -DPOSRES" but it doesn't work and position restraint
> was not applied on the atoms. Is there another way to solve the problem?

What proof can you offer that the restraints did not work? What you have 
above is correct syntax and has worked in GROMACS versions dating back 
basically forever.

-Justin

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Justin A. Lemkul, Ph.D.
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Virginia Tech Department of Biochemistry

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