[gmx-users] CG energy minimization

[Myunggi Yi]

Sorry this is my top file.

#include "ffgmx.itp"
#include "../lipid.popc.itp"
#include "popc.itp"
#include "pro.itp"
#include "ions.itp"
#include "spc.itp"

Which one defines constraints?


On Jan 14, 2008 4:35 PM, Myunggi Yi <myunggi at gmail.com> wrote:

> Thnak you.
>
> I don't use any constrant like lincs or shake.
> Why do I get the error message.
>
>
>
> On Jan 14, 2008 4:11 PM, Mark Abraham < Mark.Abraham at anu.edu.au> wrote:
>
> > Myunggi Yi wrote:
> > > Dear users,
> > >
> > > I'd like to restraint the protein during the minimization.
> > > I've got the following message.
> >
> > In GROMACS, restraints are different from constraints. Check out the
> > manual for details.
> >
> > > ERROR: can not do Conjugate Gradients with constraints
> >
> > Your .top is defining some constraints, and if you'd checked out the
> > manual, you'd have confirmed that GROMACS can't handle constraints with
> > the CG algorithm.
> >
> > > em.mdp file
> > > +++++++++++++++++++++
> > > cpp                      = cpp
> > > include                  =
> > > define                   = -DPOSRES
> > > define                   = -DFLEXIBLE
> > >
> > > ; RUN CONTROL PARAMETERS
> > > integrator               = cg
> > > ; Start time and timestep in ps
> > > tinit                    = 0
> > > dt                       = 0.001
> > > nsteps                   = 250
> > > +++++++++++++++++++++
> > >
> > > How can I do this?
> >
> > Either don't use constraints or don't use CG.
> >
> > Mark
> > _______________________________________________
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> >
>
>
>
> --
> Best wishes,
>
> MYUNGGI YI
> ==================================
> KLB 419
> Institute of Molecular Biophysics
> Florida State University
> Tallahassee, FL 32306
>
> Office: (850) 645-1334
> http://www.scs.fsu.edu/~myunggi <http://www.scs.fsu.edu/%7Emyunggi>
>



-- 
Best wishes,

MYUNGGI YI
==================================
KLB 419
Institute of Molecular Biophysics
Florida State University
Tallahassee, FL 32306

Office: (850) 645-1334
http://www.scs.fsu.edu/~myunggi
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