That is correct. LP is lone pair.
On Apr 5, 2015 8:15 AM, "wjli" <wenjuanli93.gmail.com> wrote:
> Dear Amber members,
>
> I'm confused about some parameters:
> 1. <entry name="NA" element="N" hybridization="sp2" description="sp2 N
> in 5 memb.ring w/H atom (HIS)"/>
> <entry name="NB" element="N" hybridization="sp2" description="sp2 N in
> 5 memb.ring w/LP (HIS,ADE,GUA)"/>
>
> I found those in /mtkpp/parm94.xml. I really dont understand "w/H" and
> "w/LP".(I guess NA has a H atom,and NB doesn't)
>
> 2.
> Zinc(II) Ion ZN1 INT 1 CORR OMIT DU BEG 0.00000 1 DUMM DU M
> 0 -1 -2 0.000 .0 .0 .00000 2 DUMM DU M
> 1 0 -1 1.449 .0 .0 .00000 3 DUMM DU M 2
> 1 0 1.522 111.1 .0 .00000 4 ZN ZN M 3
> 2 1 1.000 90.000 180.000 0.90949 DONE I want to get a file
> like that for my copper ions,but I just find one for zinc.Where can I find
> explanations of those parameters?
>
> Look forward to your reply!
> Best wishes.
> wjli
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Received on Sun Apr 05 2015 - 05:30:03 PDT
