did you look at the mdout file and see how long it actually ran? perhaps it
did not complete all of the 40000000 steps.
On Sat, Jan 2, 2021 at 8:01 AM MYRIAN TORRES RICO <myriam.torres.iiq.csic.es>
wrote:
>
> Hello again,
>
> Having read all your questions, I am going to summarize my problem
> with more information about my simulations:
>
> I think I am using an ascii trajectory format (iwrap = 1), but I have
> my doubts because although my final coordinate files are .crd, I use
> these later with cpptraj and input for MMPBSA.
>
> On the other hand, the frames that I expect are 40000 (nstlim =
> 40000000 and ntwx = 1000) and a value of dt = 0.002, but when I
> calculate pucker, distances ... it only generates 11873 for example.
> But, with other simulations, with the same values of nstlim, ntwx
> and dt, they generate 39000 frames in subsequent calculations...
>
>
> That's why I don't understand why this happens, if I haven't changed
> anything.
>
> Thanks in advance,
>
>
> Myriam
>
>
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Received on Sat Jan 02 2021 - 05:30:03 PST
