Hello to the Amber community,
I have observed that during minimisation, on using pmemd.cuda I might get
the REPEATED LINMIN FAILURE error, which basically signals shooting up of
some energy(might be bond, or vanderWaal's or any other). But on running
the exact same mdin-input file, using sander, that error seems to get
solved.
My question is why is it so, has it got to do something with the way in
which both the modules are written?If not, could somebody please provide an
explanation?
Thanking you in advance,
Akshay Prabhakant.
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Received on Fri Jul 10 2020 - 04:30:03 PDT
