Quoting Ray Luo <rluo.uci.edu>:
>
> I understand your point in using AA and UA representations for
> different parts of your simulation system. However, I think this is
> pretty hard to do with leap. Dr. Wei Zhang, the current leap
> developer, may want to chip in on this ...
>
Thanks for the info.
I ll try to get in touch with Dr. Wei Zhang
best
fa.
> Also, you probably need to use ff03 for AA and ff03ua for UA because
> they are designed to be compatible.
>
> All the best,
> Ray
>
>
> 2008/8/22 <fatima.chami.durham.ac.uk>:
> > Quoting cgji <cgji.itcc.nju.edu.cn>:
> >
> >> hi,
> >>
> >> for all-atom force field ,you may try leaprc.ff99SB or leaprc.ff03
> >> for united-atom model ,you may try leaprc.ff03ua.
> >
> > Thanks for your reply
> > I already know about this...
> > what I dont know is to specify in leap the group of atoms that are to be
> > unified and those that are not ....in this way both force field are used
> > simultaneously
> >
> > I am not sure if this can be right to do
> >
> > best wishes
> > Fa
> >>
> >>
> >>
> >>
> >> Best Wishes,
> >> 2008-08-22
> >>
> >>
> >>
> >> cgji
> >>
> >>
> >>
> >> 发件人： fatima.chami
> >> 发送时间： 2008-08-22 06:07:11
> >> 收件人： amber
> >> 抄送：
> >> 主题： AMBER: all & united atoms force field
> >>
> >> Hello all,
> >> For a very large system i want to use both all and united atoms force
> field
> >> on
> >> different parts of the system
> >> is this possible in Amber (9 or 10)
> >> best wishes
> >> Fatima
> >> -----------------------------------------------------------------------
> >> The AMBER Mail Reflector
> >> To post, send mail to amber.scripps.edu
> >> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> >> to majordomo.scripps.edu
> >>
> >
> >
> > --
> > -----------------------------------------------------------------------
> > The AMBER Mail Reflector
> > To post, send mail to amber.scripps.edu
> > To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> > to majordomo.scripps.edu
> >
> -----------------------------------------------------------------------
> The AMBER Mail Reflector
> To post, send mail to amber.scripps.edu
> To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
> to majordomo.scripps.edu
>
>
-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber.scripps.edu
To unsubscribe, send "unsubscribe amber" (in the *body* of the email)
to majordomo.scripps.edu
Received on Sun Aug 24 2008 - 06:08:05 PDT
