Hi all,
A quick question- I remember the Nose-Hoover thermostat was implemented in
pmemd, but a test with my input at ntt=9 keeps throwing up an error message
of how ntt can only be 0,1,2, or 3. Is that actually the case, or did I
miss something up in the input?
&cntrl
imin = 0,
irest = 1,
ntx = 7,
ntxo= 2,
barostat = 1,
pres0 = 1.0,
ntp = 1,
taup = 2.0,
cut = 9.0,
ntr = 0,
ntc = 1,
ntf = 1,
tempi = 300,
temp0 = 300,
ntt = 9,
gamma_ln = 1,
ig=-1,
iwrap=1,
nstlim = 500000, dt = 0.008,
ntpr = 75000, ntwx = 2000, ntwr = 150000,
/
Best,
Kenneth
--
Ask yourselves, all of you, what power would hell have if those imprisoned
here could not dream of heaven?
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Received on Wed Jun 26 2019 - 13:30:02 PDT
