[gmx-users] question about energy minimization

reisingere at rostlab.informatik.tu-muenchen.de reisingere at rostlab.informatik.tu-muenchen.de
Thu Jul 5 16:52:40 CEST 2012

Hi everybody,
I want to minimize the energy of my structure.
I use the following mdp file:

define                  = -DPOSRES
integrator              = steep
emtol           = 10
nsteps          = 5000
nstenergy               = 1
energygrps              = System
coulombtype             = PME
rcoulomb                = 0.9
rvdw                    = 0.9
rlist           = 0.9
fourierspacing  = 0.12
pme_order               = 4
ewald_rtol              = 1e-5
pbc                     = xyz

But it nevers runs till the end. It allways stops before the end and I get
no pdb file. When I use nsteps = 2000 there is no problem and I receive a
pdb file but it says that there were not enough steps to get under a
specific force value.

My question is: is there a possibility to make the minimization run
longer? Can I set a parameter that makes it run longer?

Thank you,

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