I ran PNEB simulation with 36 beads till heating the structure transitions
were smooth but while cooling for the first 12 beads (frames) there is no
change in structures(almost zero rmsd change) and from frame 13 to 36 it
seems fine. Could anyone suggest what could be the problem.
This is my input file for cooling
--------------------------------------------------
UDG NEB M
&cntrl
imin = 0, irest = 1, ntx = 5, nscm = 0,
nstlim = 1000000, dt = 0.001, ntc = 2, ntf = 2, ig = -1,
ntt = 3, gamma_ln = 1000.0, tempi = 300.0, temp0 = 0.0,
ntb = 1, iwrap=1, cut = 10.0,
tgtfitmask = ":1-6227",
tgtrmsmask = ":1-6227",
ineb = 1, skmin = 20, skmax = 20,
ntpr = 5000, ntwx = 5000, ntwr = 5000,
/
&wt type='TEMP0', istep1=0, istep2=250000,
value1=300.0, value2=100.0
/
&wt type='TEMP0', istep1=250001, istep2=500000,
value1=100.0, value2=100.0
/
&wt type='TEMP0', istep1=500001, istep2=1000000,
value1=100.0, value2=0.0
/
&wt type='TEMP0', istep1=1000001, istep2=2000000,
value1=0.0, value2=0.0
/
&wt type='END'
/
Attached is the rmsd file for cooling transition.
Many thanks,
Ashutosh
~
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Received on Thu Mar 14 2019 - 09:30:04 PDT
