Hi Vlad:
thanks a lot for kind comments.
Yes, probably I emphasize too much on CHARMM FF. Of course, they also
use Amber FF. ;-)
If I interpret well for your statements that: it is better to take
the either amber99ILDN or the modified CHARMM FF for long time scaled MD.
best
Albert
On 11/21/2012 02:50 PM, Vlad Cojocaru wrote:
> Dear Albert,
>
> I believe you are mistaken here. D.E. Shaw et co. have been using
> own-modified versions of both AMBER and CHARMM in their long
> simulations. In one talk from his group it was argued that their
> modifications of these 2 ff work well for the cases they investigated.
> In all talks I have seen from his group their modifications (e.g. ILDN
> modifications in AMBER) performed better on long(er) time scale than the
> original counterparts (e.g. ff19SB-ILDN versus original ff99SB, same
> holds true for CHARMM)...
>
> Best,
> Vlad
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Received on Wed Nov 21 2012 - 06:00:06 PST
