Like Yang Ye said, molecule is likely out of the box (just fix PBC).
This also happens when you don't know how to continue a broken
simulation (check the WIKI on gmx website)
I had this PBC issue many times. What works over here to make things easier is:
Be sure that in the reference frame "-s" th
Quite likely, it is due to part of molecule moving "out of box". Also,
the molecule could be of multiple chain.
So you need to find a way to put the whole molecule in one piece. Try
various options from trjconv -pbc. If it is DNA, a trick is to define
one chain as an index group and then cente
Anamika Awasthi wrote:
Dear All,
Please tell, what should I predict from this graph?
We can't tell from your graph what's happening because you haven't told
us how you generated it. It's also not our job to do so - it's yours.
You can go at look at your data at the points that have "
Dear All,
Please tell, what should I predict from this graph?
I can understand this is normal type of graph.
Sorry for inconvenience, but I want to ask some questions,
my this job crashed many time, because of power shut down and I had to
restart this again and again, I used tp
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