[gmx-users] CG energy minimization
Mark.Abraham at anu.edu.au
Mon Jan 14 22:11:50 CET 2008
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.
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