On Fri, Jan 04, 2019, Kung, Ryan wrote:
>
>I am having trouble running restrained MD simulation with pmemd.cuda on
>
>and my restraint file is:
>
> &rst iat=-1,-1, r1=18.6, r2=28.6, r3=28.6, r4=38.6, rk2=10., rk3=10.,
>ir6=0, ialtd=0, iresid=0, igr1=6229,6251,6252,6231,6294,6296,
>igr2=9515,9516,9519, /
> /
Just to be sure: have you installed all updates, especially update.7,
which addresses problems in using COM restraints in pmemd.cuda? Go
to $AMBERHOME, and type "./update_amber --help" for information, and
"./update_amber --update" to get your code up to date. Then, re-run
configure and make.
....dac
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Received on Sat Jan 05 2019 - 07:00:02 PST
