fancy2012 wrote:
Dear GMX users,
when I generate the input file of MD simulation using grompp, I get this
error: ERROR: The soft-core power is 0 and can only be 1 or 2. I don't
know how to figure it out? Could somebody give me a hand? Thanks very
much in advance!
You haven't specified a value for sc-power, so the default of zero is taken.
Manual section 7.3.23.
-Justin
Here is the mdp file:
cpp = /lib/cpp
constraints = all-bonds
integrator = md
tinit = 0.0
dt = 0.002
nsteps = 25000
nstcomm = 1
nstxout = 10000
nstvout = 0
nstfout = 0
nstlog = 500
nstenergy = 250
nstxtcout = 1000
xtc_precision = 1000
xtc_grps = Protein
nstlist = 5
energygrps = Protein SOL
ns_type = grid
rlist = 0.9
coulombtype = Reaction-Field
epsilon_r = 78.0
rcoulomb = 1.4
rvdw = 1.4
Tcoupl = Berendsen
tc-grps = Protein SOL
ref_t = 300 300
tau_t = 0.1 0.1
Pcoupl = Berendsen
tau_p = 1.0
compressibility = 4.6e-5
ref_p ; = 1.0
free_energy = yes
init_lambda = 0.00
sc-alpha = 1.51
All the best,
fancy
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
MILES-IGERT Trainee
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
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