Dear Petr,
Thank you very much for your kind help.
With kind regards,
Baifan
2014-11-25 10:52 GMT+01:00 Petr Jurecka <jureckap.gmail.com>:
> Hi Baifan,
>
>
> we will send you the ff99 + bsc0 + ε/ζOL1+ χOL4 leaprc file for Amber 14 to
> your e-mail.
>
>
> Alternatively, you could find the ε/ζOL1 parameters in supporting
> information of Zgarbova et al., JCTC 2013, 9, p2339 and χOL4 parameters in
> Krepl, Zgarbova et al., JCTC 2012, 8, p2506. SI files contain all that is
> necessary to make the ff99 + bsc0 + ε/ζOL1+ χOL4 combination, however, it
> takes some time to make your own leaprc file.
>
>
> Best regards
>
>
> Petr
>
> On Mon, Nov 24, 2014 at 3:55 PM, Baifan Wang <ferlich.comput.gmail.com>
> wrote:
>
> > Dear Amber Users,
> >
> >
> >
> > I currently start to simulate the DNA G-quadruplex. The manual of Amber14
> > recommends that the combination of ff99 + bsc0 + ε/ζOL1+ χOL4 forcefields
> > would have better performance.The manual indicated that, “The appropriate
> > leaprc file will be made available soon as an update to AmberTools.”. My
> > AmberTools has been updated to the nearest version, it seems that the
> > leaprc file is still unavailable. So how can I employ these force field
> to
> > my simulation?
> >
> >
> >
> > With kind regards,
> >
> >
> >
> > Baifan Wang
> >
> >
> >
> > Kemijski inštitut
> > Ljubljana
> > Slovenija
> > _______________________________________________
> > AMBER mailing list
> > AMBER.ambermd.org
> > http://lists.ambermd.org/mailman/listinfo/amber
> >
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
>
--
Baifan Wang, Ph.D.
State Key Laboratory of Elemento-Organic Chemistry
Department of Chemical Biology College of Chemistry
Nankai University
TIANJIN, 300071, P. R. CHINA
E-mail: ferlich.comput.gmail.com
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Tue Nov 25 2014 - 04:30:02 PST
