Using a barostat for vaccum simulations is very peculiar.
Erik
On Feb 19, 2013, at 10:55 AM, Rajalakshmi.C wrote:
hi all,
i am trying to simulate polymer chains in solvent and vacuum media
using 45a3
forcefield. for vacuum simulation i used different md parameters
than that of
solvent media. first i put 100ps NVT and then 100ps NPT. i
sucessfully got NVT
done but for NPT i got following error ,
WARNING 1 [file npt-pr.mdp, line unknown]:
Turning off pressure coupling for vacuum system
NOTE 1 [file npt-pr.mdp, line unknown]:
Tumbling and or flying ice-cubes: We are not removing rotation around
center of mass in a non-periodic system. You should probably set
comm_mode = ANGULAR.
Too many warnings (1), grompp_mpicc terminated.
If you are sure all warnings are harmless, use the -maxwarn option.
the parameters for NPT are;
nstlist = 10
ns-type = simple
pbc = no
rlist = 0
coulombtype = cut-off
rcoulomb = 0
fourierspacing = 0.12
vdw-type = cut-off
pme_order = 4
rvdw = 0
ewald_rtol = 0.00001
Tcoupl = v-rescale
tc-grps = PMH
tau_t = 0.1
ref_t = 300
Pcoupl = Berendsen
Pcoupltype = Isotropic
tau_p = 0.5
compressibility = 4.5e-5
ref_p = 1.0
DispCorr = no
can anyone suggest the solution for this vacuum simulation
thanks in advance
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