AMBER Archive (2006)

Subject: Re: AMBER: PhosphoThreonine Parms for use with ff03

From: FyD (fyd_at_u-picardie.fr)
Date: Tue Jul 18 2006 - 02:57:24 CDT

Quoting Zu Thur Yew <yewzt_at_intern.bii-sg.org>:

> I would like ask if there are any pTHR parameters suitable for use with
> ff03?
>
> I know there are parms developed in the same way as ff94/ff99...the
> charges for normal THR in ff99 & ff03 seems quite different...
>
> has anyone any experience using these parms with ff03? Would problems be
> expected if these parameters are used with ff03?

If you want to derive your own parameters, you can find examples in R.E.DD.B.
projects for the Duan et al FF.
See the F-70 project (compared to F-69)
See the F-68 project (compared to F-67)
See the F-66 project (compared to F-65)

regards, Francois

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