[gmx-users] Re: Langevin Dynamics
tarak20489 at gmail.com
Fri Dec 14 18:38:04 CET 2012
Thanks Dr. Vitaly
>From that point of view I'm seeing the correct temperature drift and
it reaches nicely to 300 K after say, 300ps.
But is it a good integrator ( SD ) to perform this job ? Or, should I
opt for other, like Lep-frog or MD-VV with let say , Berendsen
Please explain a bit.
On Fri, Dec 14, 2012 at 10:44 PM, Dr. Vitaly Chaban <vvchaban at gmail.com> wrote:
>> I am going to do US simulation in a protein. For this purpose I have
>> heated the protein from 0 to 300 K by using 'SD' integrator. But I am
>> bit confused with this integrator.
>> How good is to use Langevin Dynamics to heat a protein ?
> Look at the temperature of protein and decide.
> Dr. Vitaly V. Chaban
> MEMPHYS - Center for Biomembrane Physics
> Department of Physics, Chemistry and Pharmacy
> University of Southern Denmark
> Campusvej 55, 5230 Odense M, Denmark
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