[gmx-users] Nose-hoover T-coupling in REMD

[ms]

On 24/12/10 12:26, David van der Spoel wrote:

>> I'm not an expert, but isn't Berendsen usually not used because it
>> doesn't give a correct ensemble? I may be partial because I personally
>> know Giovanni Bussi, but it seems from what I've heard that v-rescale is
>> the best choice usually.
>>
> V-rescale is a good choice. Berendsen not only gives you the wrong
> ensemble but it also biases the energy distribution to lower energies.

Out of curiosity: why is it still supported in GROMACS? Wouldn't lead to 
less confusion if it is removed? :)

-- 
Massimo Sandal, Ph.D.
http://devicerandom.org