I'm not sure you'll get much help here without explaining more about what
you have done and what data you want to obtain. The paper you referenced
seems to be about using biased trajectories to obtain unbiased
distributions for non-equilibrium states- is this what you have done? What
information are you trying to obtain from your reweighting process?
You also may want to look into something like WESTPA, in case that fits
your needs.
On Sun, Dec 3, 2023 at 9:06 AM Dulal Mondal <
babunmondal.chem.kgpian.iitkgp.ac.in> wrote:
> Thank you, sir, for your response. In this paper
> https://doi.org/10.1080/00268976.2018.1471226 they reweight the
> trajectory file. Is this any way to reweight trajectory in cpptraj?
> Thanking You
>
> On Sun, Dec 3, 2023 at 5:11 PM Carlos Simmerling <
> carlos.simmerling.gmail.com> wrote:
>
>> What do you mean by reweight?
>>
>> On Sun, Dec 3, 2023, 6:30 AM Dulal Mondal via AMBER <amber.ambermd.org>
>> wrote:
>>
>>> please any help. How do I reweight the trajectory file?
>>> ---------- Forwarded message ---------
>>> From: Dulal Mondal <babunmondal.chem.kgpian.iitkgp.ac.in>
>>> Date: Fri, Dec 1, 2023 at 12:41 AM
>>> Subject: Re weighting trajectory file
>>> To: AMBER Mailing List <amber.ambermd.org>
>>>
>>>
>>> Dear Experts,
>>>
>>> I run constant pH remd simulation. Then, I generate trajectory files for
>>> all pH. But I am trying to reweight the trajectory file. How can I
>>> reweight
>>> the trajectory file?
>>>
>>> Thanking You
>>> With regard
>>> Dulal Mondal
>>>
>>>
>>> --
>>> *With regards,*
>>> *Dulal Mondal,*
>>> *Research Scholar,*
>>> *Department of Chemistry,*
>>> *IIT Kharagpur, Kharagpur 721302.*
>>> _______________________________________________
>>> AMBER mailing list
>>> AMBER.ambermd.org
>>> http://lists.ambermd.org/mailman/listinfo/amber
>>>
>>
>
> --
> *With regards,*
> *Dulal Mondal,*
> *Research Scholar,*
> *Department of Chemistry,*
> *IIT Kharagpur, Kharagpur 721302.*
>
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Received on Mon Dec 04 2023 - 09:30:02 PST
