[gmx-users] pull code-Thanks

[acorrea at unisa.it]

Thanks for your answer 

Scrive Berk Hess <gmx3 at hotmail.com>:

> 
> 
> 
> >From: acorrea at unisa.it
> >Reply-To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> >Subject: [gmx-users] pull code Date: Tue,  8 Jun 2004 13:07:00 +0200
> >
> >Hi,
> >I just tried to performe PMF calucalition.
> >I want to constraint the distance between only two
> >atoms that are part of the same molecule for which no bonds are 
> >constrained.
> >
> >Is it possible to constraint the distance between two atoms belonging to 
> >the
> >same molecule and monitor the constrained force with pull code?
> >
> >I read on the manual VERSION 3.2 (page 118):
> >
> >"constraint force can be only be calculated between molecules or groups of
> >molecules (..). If a constraint force is wanted between two atoms, this can
> 
> >be
> >done through the free energy code."
> 
> It can be done with the pull code.
> But I would prefer the free energy code, which can also be used with 
> constraints.
> 
> This point was quite unclear in the manual and I have updated it,
> but it did not make it into the 3.2 manual release.
> 
> I have made an updated manual which you can obtain at:
> http://mm03.phys.rug.nl/~berk/gromacs3.2.pdf
> 
> This manual also explains how to use the free energy code for
> calculating restraint and constraint forces.
> 
> Berk.
> 
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