Hello Vlad:
you are correct, there is a CHARMM36_protein FF which was released
this August. It is solved the SF degration in this new FF but not in
CHARMM27 yet. I would have to think about it what I should do.
thanks a lot for such kind comments again.
best
Albert
On 11/21/2012 03:51 PM, Vlad Cojocaru wrote:
> HI Albert,
>
> You are right ...
>
> Be reminded though that the 2 force fields behaved best for DE SHaw and
> coworkers for the systems they studied !! This does not imply that the
> same ff will be equally good for systems of completely different nature.
>
> The lipids in your system add a level of complication for your choice
> ... There were recently lots of discussion on the new gaff-based and
> lipid11 force fields for lipids. ...
> In principle, there shouldn't be any incompatibility issues between gaff
> and ff99-based force field versions ..
> CHARMM36 for lipids has been around for a while and it seems to behave
> well in the hands of different groups.
>
> So, I would say tough choice. Maybe you could get in touch with the
> CHARMM developers to discuss the compatibility between different CHARMM
> ff versions ... There should be a CHARMM36 version for proteins, isn't
> it ? If yes, were the problems with CHARMM27 solved ?? I am not
> experienced with CHARMM ff.
>
> Best,
> Vlad
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Received on Wed Nov 21 2012 - 07:30:03 PST
