Hello!
There are many discussions on the maillist about this...
In short, if all you want to do is normal md, it should be ok to just
proceed with that. Just check that your potential energy is negative
and everything should fine.
Otherwise, recompiling Gromacs to use double precision might get you
a bit lower in energy, or change integrator to see if you get any lower.
Cheers
/Per
13 aug 2007 kl. 20.08 skrev burkhard rammner:
Hi,
This is the first time I`m using gromacs.
That`s why I`m having a beginners`question.
I tried to do an energy minimization, but after 45 steps this
message appears
and I know that the following lines have led to questions before:
"Stepsize too small (9.09769e-007 nm)Converged to machine precision,
but not to the requested precision (1000)"
I`m using single precision windows compiled gromacs. I know, I have
to change whatever parameter, but so far I didn`t succeed.
This is the mdp file:
integrator = steep emtol =
1000 emstep = 0.01
nsteps = 200 nstenergy =
10 nstxtcout = 10
xtc_grps = Protein energygrps =
Protein nstlist = 5 ns_type
= simple rlist = 1.0
coulombtype = cut-off rcoulomb =
1.0 rvdw = 1.0
constraints = none pbc = no
So, what`s wrong here?
What do I have to change?
Many thanks for help!
Burkhard
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