AMBER Archive (2006)

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

From: Carlos Simmerling (carlos_at_csb.sunysb.edu)
Date: Tue Jul 18 2006 - 06:28:20 CDT

due to the different charge model, you will need to find parameters
developed specifically for ff03. using other sets would result in
imbalance in electrostatics between different groups and is not
a good idea. On the other hand, ff94, ff96, ff99 and several other
variants such as our lab's ff99SB and parameters from Garcia and
Pande all use the same charge model and will work with any parameters
developed for ff94.

Zu Thur Yew wrote:

> Hi,
>
> 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?
>
> Any advice would be most appreciated!
>
> Many Thanks,
>
> ZT
>
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