On Mon, Dec 17, 2018, Lucas Bandeira wrote:
>
>I'm trying to modify the box lengths in a .rst file according to AMBER
>Advance Tutorial Section 2. I want to add the average box length in the
>restart file, but I have no idea what to do, I have tried ChBox, but it
>doesn't work.
"It doesn't work" doesn't give us much information to go on. Can you
say what you tried, and what the result was? Is your .rst file a
formatted file, or netcdf?
Given that cpptraj has this capability (albeit with a more complicated
input file), we might need to retire ChBox (which I think only works
with formatted restart files.) But I'm hesitant to do that, since there
are presumably lots of scripts out there that use this program. So I'd
like to know what is wrong.
[We could proceed as with ambpdb, mimicking the ChBox command with a
cpptraj script.]
...thanks...dac
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Received on Tue Dec 18 2018 - 05:30:03 PST
