On Wed, Apr 20, 2016, ATUL KUMAR wrote:
>
> *ERROR> RXRISM: reached limit # of relaxation steps: 10000STOP 1*
Convergence problems with 3D-RISM are (unfortunately) not all that rare. But
we would need to see the actual calculation you are doing before being able to
offer any suggestions.
>
> 1. How to run 3DRISM calculations using *rism3d.snglpnt.nab* file. And
There is a section in the manual on rism3d.snglpnt; or you can just type
"rism3d.snglpnt" at the command line (if you have $AMBERHOME/bin in your
PATH), and a short description of all the options will be printed.
Please try to ask specific questions: there is no point in me repeating here
what is already in the manual. But if you have questions about particular
options, we can try to help.
>
> 2. How can we *control input parameters for 3DRISM calculations* as we can
> do for 1DRISM calculation.
See above. The key items for convergence are mdiis_del, mdiis_restart and
mdiis_nvec.
....dac
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Received on Wed Apr 20 2016 - 05:30:06 PDT
