Hi,
I suggest to give 14SB a try too:
http://pubs.acs.org/doi/abs/10.1021/acs.jctc.5b00255
Per CHARMM22*, others will reply to you.
Hai
On Wed, Apr 6, 2016 at 8:37 PM, Neha Gandhi <n.gandhiau.gmail.com> wrote:
> Dear List,
>
> Recently literature indicates preference for using CHARMM22* force field
> (its ability to produce NMR observable) for simulations of intrinsically
> disordered proteins. This force field is either available in gromacs or
> ACEMD package.
>
> I am interested in simulating an IDP peptide with CHARMM22* force field and
> advanced sampling techniques in AMBER. The use of pmemd.cuda will further
> scale the simulations very well. However, AMBER does not support any
> switching or shifting method for LJ interactions.
>
> I read paper on CHARMM-GUI where a hard-truncation method is used for
> simulations of membrane in AMBER using CHARMM36 force field. Can I use a
> similar protocol in AMBER to simulate IDP (without membrane) or I have to
> consider some other parameters while using CHARMM22* force field in AMBER?
>
> I look forward to your reply.
>
> --
> Regards,
> Dr. Neha S. Gandhi,
> Vice Chancellor's Research Fellow,
> Queensland University of Technology,
> 2 George Street, Brisbane, QLD 4000
> Australia
> LinkedIn
> Research Gate
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Received on Wed Apr 06 2016 - 18:00:05 PDT
