Dear Dr. Duan:
Thank you for your nice comment, I hope can see the final release soon.
> Date: Wed, 8 Aug 2012 15:19:55 -0700
> Subject: Re: [AMBER] polarizable force field
> From: duan.ucdavis.edu
> To: amber.ambermd.org
> CC: ray.luo.uci.edu; xiaoxudoo.msn.cn
>
>
> Dear Mr. Xiao:
>
> The files you noted are indeed part of the ff12pol which is a new force
> field, not an updated version of ff02pol. However, we are still in the
> process of finalizing pol12 (ff12pol) force field and will release with
> the next update of Amber12. These files were meant for testing the
> relevant codes but were released inadvertently. Sorry for the confusion!
>
> Since ff02pol and ff12pol use different polarization schemes and different
> sets of polarizabilities, we do not expect them to be compatible.
>
>
> --
> Yong Duan, Ph.D, Professor
> UC Davis Genome Center and
> Department of Biomedical Engineering
> University of California at Davis
> Davis, CA 95616
> 530-754-7632
>
>
>
>
>
>
> On 8/8/12 11:36 AM, "Ray Luo, Ph.D." <ray.luo.uci.edu> wrote:
>
> >Do you want to comment on this?
> >
> >Ray
> >
> >
> >---------- Forwarded message ----------
> >From: 旭东 肖 <xiaoxudoo.msn.cn>
> >Date: Wed, Aug 8, 2012 at 6:46 AM
> >Subject: [AMBER] polarizable force field
> >To: amber.ambermd.org
> >
> >
> >
> > Hi,all I would like to know whether the pol12 force field
> >(parmpol12.dat) in the 'amber12/dat/leap/parm' directory is the new
> >polarizable ff developed from DUAN (publication: J.Phys.Chem.B
> >2012,116,7088-7101) or an update version of original 2002 polarizable
> >ff . I also found a polarizable ff (parm11pol.dat) in the
> >'amber12/test/test_leap_ff11' directory, can anyone tell me their
> >relations ? Thank you in advance! Xiao Xudong ECNU
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>
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Received on Wed Aug 08 2012 - 18:30:02 PDT
