Hi All,
I am running TI and realized that when starting from the same equilibrated structure and identical input parameters , all TI runs output exactly the same energy and dU/dL values for all steps. I wonder whether this is how the algorithm being designed despite the ig=-1.
The parameters for TI MD after equilibration are below:
&cntrl
ntx = 5,
irest = 0,
ntpr = 50000,
ntwx = 0,
ntwr = 100000,
ntwe = 0,
ntf = 1,
ntb = 1,
cut = 9.0,
nstlim = 1000000,
nscm = 0,
t = 0.0,
dt = 0.001,
iwrap = 1,
temp0 = 300.0,
tempi = 300.0,
ntt = 1,
tautp = 2.0,
ntc = 1,
tol = 0.000001,
icfe = 1,
ifsc=1,
clambda = 0.5,
scalpha = 0.5,
scbeta = 12.0,
logdvdl = 0,
timask1 = ':175',
timask2 = ':236',
scmask1 = ':175 & !.N,C,O,CA,H,HA',
scmask2 = ':236 & !.N,C,O,CA,H,HA',
&end
Thanks,
Best,
Zizhang
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Received on Tue Jun 01 2021 - 09:00:02 PDT
