**From:** Jérôme Hénin (*jerome.henin_at_ibpc.fr*)

**Date:** Fri Sep 13 2019 - 04:19:50 CDT

**Next message:**Miro Astore: "Re: Pulling only one half of a harmonic restraint"**Previous message:**Miro Astore: "Pulling only one half of a harmonic restraint"**In reply to:**Miro Astore: "Pulling only one half of a harmonic restraint"**Next in thread:**Miro Astore: "Re: Pulling only one half of a harmonic restraint"**Reply:**Miro Astore: "Re: Pulling only one half of a harmonic restraint"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

Hi Miro,

Within the atom group block you can specify: "enableForces off".

Of course this changes the physics of what the harmonic restraint does: the

net force is halved (effectively halving the force constant), and its net

contribution to center-of-mass motion becomes nonzero.

Jerome

On Fri, 13 Sep 2019 at 10:06, Miro Astore <miro.astore_at_gmail.com> wrote:

*> Hi all,
*

*>
*

*> I would like to pull on the atoms in group1 but not the ones in group 2.
*

*> Help on how to do this would be appreciated. Example Colvar below
*

*>
*

*> colvarsTrajFrequency 500
*

*> # Pulling
*

*> colvar {
*

*> name Pulled
*

*> outputAppliedForce yes
*

*> distance {
*

*> group1 {
*

*> atomsFile atoms.pdb
*

*> atomsCol O
*

*> atomsColValue 1.0
*

*> }
*

*> group2 {
*

*> atomsFile atoms.pdb
*

*> atomsCol O
*

*> atomsColValue 2.0
*

*> }
*

*> }
*

*> }
*

*> harmonic {
*

*> colvars Pulled
*

*> centers 34
*

*> targetCenters 4
*

*> targetNumSteps 30000
*

*> forceConstant 4.0
*

*> }
*

*>
*

*> Best, Miro
*

*>
*

**Next message:**Miro Astore: "Re: Pulling only one half of a harmonic restraint"**Previous message:**Miro Astore: "Pulling only one half of a harmonic restraint"**In reply to:**Miro Astore: "Pulling only one half of a harmonic restraint"**Next in thread:**Miro Astore: "Re: Pulling only one half of a harmonic restraint"**Reply:**Miro Astore: "Re: Pulling only one half of a harmonic restraint"**Messages sorted by:**[ date ] [ thread ] [ subject ] [ author ] [ attachment ]

*
This archive was generated by hypermail 2.1.6
: Thu Dec 31 2020 - 23:17:11 CST
*