[gmx-users] non-bond

[Thomas Piggot]

Justin is quite right that the other lipid force fields he mentions 
(CHARMM36, Slipids) are more accurate in terms of reproducing 
experimentally determined properties of membranes than Berger. However, 
it is worth considering that this might not always be the dominating 
factor in terms of your choice. I can think of situations where I would 
choose Berger, rather than a more accurate lipid force field. In 
particular, if it was important to achieve maximal sampling of the 
membrane system (due to united-atom, fast lipid diffusion and 
potentially using reaction field) but without having to coarse-grain or 
use an advanced sampling technique.

That said, I can think of many more situations where you probably 
wouldn't want to use Berger but I do think this is an important point to 
consider when making this (lipid) force field choice.

Cheers

Tom

On 11/01/16 19:25, Justin Lemkul wrote:
>
>
> On 1/11/16 2:08 PM, m g wrote:
>> Dear Justin,I studied your tutorial "kalp-15 in DPPC", can i used 
>> this combination of force field for a drug-DPPC?
>>
>
> Possibly, if you think a united-atom model is suitable for this 
> purpose.  The Berger lipids are certainly not the best lipid force 
> field out there and it is quite old.  Better combinations would be 
> AMBER+Slipids or CHARMM36+CGenFF.
>
> -Justin
>

-- 
Dr Thomas Piggot
University of Southampton, UK.