AMBER Archive (2009)

Subject: [AMBER] PME doesn't work

From: parul sharma (sharmaparul7373_at_gmail.com)
Date: Mon Feb 23 2009 - 03:43:40 CST

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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