Re: [AMBER] polarizable force field

From: Yong Duan <duan.ucdavis.edu>
Date: Wed, 08 Aug 2012 15:19:55 -0700

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: ΠρΆ« Π€ <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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Received on Wed Aug 08 2012 - 15:30:04 PDT
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