On Fri, Aug 25, 2017, Chayya Bhargac wrote:
> > >
> > > While performing a restrained minimization with the code below, I get a
> > > LINMIN error.
You will always get LINMIN errors when using SHAKE (ntc=2). If you are just
doing minimization as a prelude to MD, then it doesn't matter much, which
is why this has never been fixed.
It's not all that hard to do minimization with SHAKE: for example, NAB
has such capability. But no one (including me!) has ever wanted to do a
Winter of Code project to port those ideas to sander or pmemd.
....dac
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Received on Fri Aug 25 2017 - 13:30:02 PDT
