Hi Eugene,
Here is how I did it in my calculation:
potList.append( XplorPot('VDW') )
command('param nbonds tolerance=0.5 nbxmod=3 cutnb=11.5 ctonnb=9.5
ctofnb=10.5 rdie vswith switch end end')
Lei
On May 17, 2011, at 11:00 AM, <xplor-nih-request at nmr.cit.nih.gov>
<xplor-nih-request at nmr.cit.nih.gov> wrote:
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> 1. LJ-electrostatics in DNA python script
> (DeRose, Eugene (NIH/NIEHS) [C])
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Mon, 16 May 2011 15:24:56 -0400
> From: "DeRose, Eugene (NIH/NIEHS) [C]" <derose at niehs.nih.gov>
> Subject: [Xplor-nih] LJ-electrostatics in DNA python script
> To: "xplor-nih at nmr.cit.nih.gov" <xplor-nih at nmr.cit.nih.gov>
> Message-ID: <C9F6F0EA.A0A9%derose at niehs.nih.gov>
> Content-Type: text/plain; charset="iso-8859-1"
>
> Hi Charles,
>
> I would like to modify the dna_refi/refine_full.py script to use the
> LJ-electrostatic VDW potentials as in refine_full_lj_elec.inp. Can you
> provide an example of how to implement this in the python script?
>
> Thank You,
> Eugene
>
> Eugene DeRose, Ph.D.
> NIEHS NMR Laboratory Manager
> Contractor to NIEHS/DIR
> National Institute of Environmental Health Sciences
> Research Triangle Park, NC 27709
> 919.541.1981 voice
> derose at niehs.nih.gov
>
>
>
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> End of Xplor-nih Digest, Vol 99, Issue 3
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