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
>
>
>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> https://urldefense.proofpoint.com/v2/url?u=http-3A__lists.ambermd.org_mailman_listinfo_amber&d=DwICAg&c=sJ6xIWYx-zLMB3EPkvcnVg&r=dl7Zd5Rzbdvo14I2ndQf4w&m=Ct_Ier0jv5AX1qvvLMzu5dLV3AsEaCQuIP4YllZ-5Og&s=LmRs9gKUq4w3wKuIw8UEtBBImgtCmxjRCHUMMEMP4zM&e=
--
Dr. Adrian E. Roitberg
V.T. and Louise Jackson Professor in Chemistry
Department of Chemistry
University of Florida
roitberg.ufl.edu
352-392-6972
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Jun 01 2021 - 09:30:02 PDT
