Hello Amber users,
Is it possible to use cutoffs smaller than 8 A. I intend to use classical MD to equilibrate a system of 30 molecules of 1 M LiPF6 in ACN and then use this to run AIMD. Since AIMD is normally computationally expensive it is not feasible to run AIMD on large systems. Will this produce large inaccuracies while calculating non-bonded interactions? Or is this something reasonable to do? Can I do this even if I only need to run classical MD of a small system?
A sample input file would be (with a cut off of 5 A):
NPT ensemble simulation with temperature scaling
&cntrl
imin = 0, irest = 1, ntx = 5, ntpr = 500, ntave = 1000,
ntwr = 500, ntwx = 100, ntwe = 50,
ntf = 2, ntc = 2, ntb = 2, cut =5.0, nsnb = 10,
nstlim = 500000, dt = 0.001,
tempi = 298.0, temp0 = 298.0,
ntt = 3, tautp = 1.0, ntp = 1, pres0 = 1.0, taup = 1.0,
ioutfm=1, gamma_ln=1, ig=-1,
/
Setting a larger cuttoff tends to give this error:
ERROR: max pairlist cutoff mus be less than unit cell max sphere radius!
Thank you.
Abdullah
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Received on Fri Feb 21 2020 - 00:00:02 PST
