Dear amber user,
i am running 3DRISM calculation after finishing 1DRISM calculation. 1DRISM
are converging properly but my 3DRISM calculations are not conversing as I
am getting this error
*ERROR> RXRISM: reached limit # of relaxation steps: 10000STOP 1*
I have following questions regarding this issue:
1. How to run 3DRISM calculations using *rism3d.snglpnt.nab* file. And
2. How can we *control input parameters for 3DRISM calculations* as we can
do for 1DRISM calculation.
*Atul Kuamr Jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU,New Delhi
India.
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Received on Wed Apr 20 2016 - 03:30:03 PDT
