Dear All,
I did MD simulation with NVT for 100 ps, and then i proceeded with NPT,
but when i try to include PME (the input for which is given below)
&cntrl
imin = 0, irest = 1, ntx = 7, ntb = 2, ntp = 1, pres0 = 1.0, taup = 2,
cut = 10, tempi = 300.0, temp0 = 300.0,
ntc=2, ntf=2, tol = 0.0001,
ntt = 3, gamma_ln = 1.0,
scee= 1.2, nstlim =250000, dt = 0.002,
ntpr = 500, ntwx = 500, ntwr = 500, ntwe = 500,
&ewald
ew_type = 0 nfft1 = 25, nfft2 = 25, nfft3 = 20,
a = 58.8103873, b = 47.4014584, c = 33.2335295,
alpha = 90.0, beta = 90.0, gamma = 90.0
order = 4, dsum_tol = 0.00001,
/
It gives me the following error in the output:
| Flags: MPI
getting new box info from bottom of inpcrd
| INFO: Old style inpcrd file read
| peek_ewald_inpcrd: Box info found
Can anyone please help me in sorting the problem out?
--
With Best Regards
Parul Sharma
PhD Student, Durban University of Technology,
Durban,
South Africa
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Received on Wed Feb 25 2009 - 01:07:27 PST
