[gmx-users] how to do simulation at high temperature

Nguyen Hoang Phuong phuong at theochem.uni-frankfurt.de
Sun Apr 9 10:38:58 CEST 2006


you should increas the mass of atoms.


> I want to simulate a short peptide in solution at high temperature (e.g.
> T=800). Because of the large momentum of molecules, it is very easy to
> have bad contacts to cause the system to crash. One way to prevent it is
> to reduce the time step. Therefore I have tried to use dt=0.0005 with
> hbonds constrains. This is about 4 time slower than T=300k. However, my
> system still crashed. I don't want to reduce the time step too much.
> Could someone to give me an suggestion how to simulate a simple system
> at high temperature? Thank you in advance!
> Best the wishes!
> Dongsheng
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