[gmx-users] Re: Langevin Dynamics

[Dr. Vitaly Chaban]

>
> 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