[gmx-users] CG energy minimization

[Myunggi Yi]

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