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
_______________________________________________
gmx-users mailing list gmx-users@gromacs.org
http://www.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [EMAIL PROTECTED]
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
