Dear AMBER users,
Is it possible to get the same output trajectory file if I use the same topology and restart file?
Meaning if I run two MD runs in parallel, can I get the same xyz (or atleast very close) coordinates being written in the output coordinate file if I use the same restart and topology file? This is the input file I used initially (I am currently using AMBER 12):
NPT ensemble simulation of 512 Acetonitrile molecules
&cntrl
imin = 0, irest = 1, ntx = 5,
ntpr = 500, ntave = 1000,
ntwr = 500, ntwe = 50, ntwx = 5000,
ntf = 2, ntc = 2, ntb = 2, cut = 12.0, nsnb = 10,
nstlim = 100000, 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,
&end
But I've also tried using an NVT ensemble (ntb = 1, ntp = 0, ntt = 3, gamma_ln = 1) and NVT ensemble with a weak Berenden thermostat (ntb = 1, ntp = 0, ntt = 1, tautp = 10), I also didn't use the the "ig=-1" option so both runs used the same seed value i.e. "ig=71277".
Thank you in advance.
Best Regards,
Abdullah Bin Faheem
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Received on Wed Jan 22 2020 - 03:00:02 PST
