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
