Hi Dading,
It depends on what you want to do. Implicit solvent models use a lot
of approximations, such as the linearization of the Poisson-Boltzman
equation (Generalized Born model), while explicit solvent can be made
as realistic as you want.
Implicit solvents are good to describe energy transfer in solvation
proccess, for example, and since they are quite efficient and fast, it
can be convenient to use them for a lot of problems.
But an implicit solvent has several limitations (just the very nature
and justification of the models makes it obvious) and explicit
solvent, although clearly more expensive, will almost always be more
accurate. But, of course, even if it is more accurate, sometimes you
won't care about the extra degree of accuracy that an explicit solvent
can provide and you should prefer the efficiency of an implicit model.
As usual, this is all problem-dependent. If you share the particular
problem you are thinking of maybe someone can give you further insight.
Cheers,
DiegoSP
Quoting Dd H <ddhecnu.gmail.com>:
> Thank you for your reply, Bill. What is the meaning of "probably"? Is there
> a case that implicit solvent is more accurate than explicit solvent?
>
> Best regards,
> Dading Huang
>
>
> On Wed, Jun 7, 2017 at 4:09 PM, Bill Ross <ross.cgl.ucsf.edu> wrote:
>
>> I believe people use explicit solvent when they can afford to, because
>> it is more realistic and probably more accurate.
>>
>> Bill
>>
>>
>> On 6/7/17 1:06 AM, Dd H wrote:
>> > Hi Amber users,
>> >
>> > It seems like explicit solvent is more commonly used for MD simulations
>> > now. Can you tell me the reason why people choose explicit solvent rather
>> > than implicit solvent? Does explicit solvent gives more accurate sampling
>> > than implicit solvent?
>> >
>> > Best regards,
>> > Dading Huang
>> > _______________________________________________
>> > AMBER mailing list
>> > AMBER.ambermd.org
>> > http://lists.ambermd.org/mailman/listinfo/amber
>>
>>
>> _______________________________________________
>> AMBER mailing list
>> AMBER.ambermd.org
>> http://lists.ambermd.org/mailman/listinfo/amber
>>
> _______________________________________________
> AMBER mailing list
> AMBER.ambermd.org
> http://lists.ambermd.org/mailman/listinfo/amber
_______________________________________________
AMBER mailing list
AMBER.ambermd.org
http://lists.ambermd.org/mailman/listinfo/amber
Received on Wed Jun 07 2017 - 03:30:02 PDT
