On Fri, Mar 11, 2022, angad sharma wrote:
>I am trying to to rism1d with the following inputs:
>
>&SPECIES
>DENSITY=0.1d0,
>MODEL="$AMBERHOME/dat/rism1d/model/MG2.mdl"
>But it is not converging and giving error like this:
>ERROR> RXRISM: reached steps limit Maxstep=10000
I'll let Tyler make specific suggestions, but will make this comment:
100 mM Mg (or any divalent ion) is a very high concentration for RISM to
handle. Would a smaller value (say 10 mM) satisfy your needs?
....dac
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Received on Fri Mar 11 2022 - 05:00:02 PST
