On Wed, Jul 28, 2021, angad sharma wrote:
>/
>&SPECIES
>DENSITY=55.4d0,
>MODEL="$AMBERHOME/dat/rism1d/model/TP3.mdl"
Can you say what version of AmberTools you are using? Nowadays, there
generally is no $AMBERHOME/dat/rism1d/model folder. In particular, I don't
know what is in the CU.mdl file.
(Back at AmberTools18 and before, there was an $AMBERHOME/dat/model folder,
but I still haven't seen any CU.mdl files even in older distributions.)
>/
>&SPECIES
>DENSITY=0.2d0,
>MODEL="$AMBERHOME/dat/rism1d/model/CU.mdl"
If this is divalent copper (Cu2+), then you are probably stuck: it is
generally very hard to converge high concentrations of divalent ions; and
0.2 M counts as a "high concentration" here. You can try lower
concentrations to see what works, but that may not serve your purposes.
Others on the list may have some hints about how to get difficult problems
to converge.
...good luck....dac
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Received on Tue Jul 27 2021 - 14:30:02 PDT
