Hi Atul,
Your 3D-RISM calculation failed to converge. It is difficult to know why without more information. Can you post the contents of the .inp file you used for rism1d and the setting you used for 3D-RISM (either the MDIN file for sander or the command line arguments for rism3d.snglpnt).
Tyler
> On Apr 17, 2016, at 10:46 PM, ATUL KUMAR <atul44_sit.jnu.ac.in> wrote:
>
> Dear amber user,
> I have done 1drism calculation after doing 1drism
> calculation I got .xvv file which is required for 3DRISM calculation. After
> performing 1DRISM calculation I did 3DRISM Calculation but it is giving
> following ERROR:
>
> ERROR> RXRISM: reached limit # of relaxation steps: 10000
> STOP 1
>
> Any help in resolving this problem will be highly appriciated.
> Thank you
>
> *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 Sun Apr 17 2016 - 23:00:04 PDT
