Thanks Adrian for the quick reply.
Ig=-1 is the default, and the output files showed different random seeds.
I wonder what is the common setting for ntt in TI? ntt=3? Gamma_ln=1? I obtained the settings from the tutorials for NVT.
Best,
Zizhang
> On Jun 1, 2021, at 12:06 PM, Adrian Roitberg <roitberg.ufl.edu> wrote:
>
> Why are you using ntt = 1 ? That is a VERY bad idea. But, in any case, since there is nothing stochastic in your input (I do not see ig=-1, which in any case would have no effect with ntt=1), you will get identical outputs if you run it many times.
>
> Adrian
>
>
> On 6/1/21 11:43 AM, zz sheng wrote:
>> [External Email]
>>
>> 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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>
> --
> Dr. Adrian E. Roitberg
> V.T. and Louise Jackson Professor in Chemistry
> Department of Chemistry
> University of Florida
> roitberg.ufl.edu
> 352-392-6972
>
>
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Received on Tue Jun 01 2021 - 09:30:02 PDT
