[gmx-users] Flexible and posres

Justin Lemkul jalemkul at vt.edu
Wed Feb 14 18:20:33 CET 2018

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 A. Lemkul, Ph.D.
Assistant Professor
Virginia Tech Department of Biochemistry

303 Engel Hall
340 West Campus Dr.
Blacksburg, VA 24061

jalemkul at vt.edu | (540) 231-3129


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