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

Dongsheng Zhang dong at pampas.chem.purdue.edu
Sun Apr 9 06:23:27 CEST 2006

Dear gmx users,

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!


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