Hi,
That behaviour might depend on what your starting configuration is, e.g.
what group MOL has frozen coordinates. But cut-off is anyway a ~useless
model for condensed phase of atoms with partial charges, so understanding
the issue hasn't got much value.
Mark
On Mon, May 18, 2015 at 3:58 AM niexuechuan niexuech...@126.com wrote:
Hi everyone,
I found that after gromacs version 4.6, when set
cutoff-scheme=Verlet and coulombtype= cut-off, the waters in the system
will freeze into ice. I known that charge-groups are necessary when using
plain cut-off electrostatics. But I'm surprised that why the waters freeze
into ice when using plain cut-off electrostatics without charge-groups?
Could someone explain how it happenes?
My mdp files are like this:
integrator = md
constraints = all_bonds
dt = 0.002
nsteps = 5000
comm-mode =None
nstxout = 0
nstvout = 0
nstfout = 0
nstlog = 25000
nstxtcout= 500
xtc-precision= 1000
energygrps = MOL SOL
nstlist = 1
ns_type = grid
pbc = xyz
rlist= 1.0
coulombtype = cut-off
rcoulomb-switch = 0
rcoulomb = 1.0
vdw-type = cut-off
rvdw-switch = 0
rvdw = 1.0
Tcoupl = V-rescale
nsttcouple = -1
tc-grps = MOLSOL
tau_t= 0.10.1
ref_t= 300 300
freezegrps = MOL
freezedim= Y Y Y
Thanks!
Xuechuan
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