Dear Sir/madam
I am a beginner in MD. when i am reading the input scripts, i am unable
to understand the significance of flags used and their values.
Heating Equilibration - constant volume
&cntrl
imin = 0,
irest = 0,
ntx = 1,
ntb = 1,
cut = 10.0,
ntr = 0,
ntc = 2,
ntf = 2,
tempi = 0.0,
temp0 = 300.0,
ntt = 3,
ig = -1,
ioutfm = 1,
iwrap = 1,
gamma_ln = 1.0,
nstlim = 1000000, dt = 0.002
ntpr = 1000, ntwx = 1000, ntwr = 1000
/
what does ntt , ig, ioutfm, ntx ,ntb, ntc,ntf mean?
i have read the manual several times. but cant grasp the idea for their
usage.
simple explanation for WHY and WHEN these flags are used is appreciated.
thanks in advance.
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Received on Thu May 04 2023 - 23:30:02 PDT
