Thanks David.
*Atul Kumar Jaiswal*
Research Scholar
School of Computational and Integrative Sciences
Centre for Computational Biology and Bioinformatics (CCBB)
JNU, New Delhi
India.
On Fri, Feb 15, 2019 at 7:00 PM David A Case <david.case.rutgers.edu> wrote:
> On Fri, Feb 15, 2019, ATUL KUMAR wrote:
>
> >I want to create a spherical macro-ion of 12 Angs radius
> >and charge -5 total charge. How should I model this macroion in amber?
> Any
> >help will be highly appreciable.
>
> Look at AMBERHOME/dat/leap/lib/atomic_ions.lib. Copy one of the
> monatomic ions there, and give it a new name, and new atom type. Adjust
> the charge to -5. Then create a frcmod file (see examples in the
> ../parm folder), to assign a mass and non-bonded parameters to the new
> atom type you created.
>
> ....good luck...dac
>
>
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Received on Fri Feb 15 2019 - 06:30:03 PST
