[gmx-users] High temperature simulations

[Erik Lindahl]

On Tuesday, Mar 4, 2003, at 02:00 US/Pacific, Mustafa Toprakçý wrote:

>
>  Hi Erik,
>  Could you show the way to put more strain on a bond cpnstraint in the
> topology file?

Sorry if I wasn't clear:

1. When you run at higher temperature, the forces on particles will be 
higher, and it will be harder to keep the bonds constrained. This might 
even lead to simulation crashes if Gromacs cannot keep the bond lengths 
constant.
2. This can be solved by taking a smaller timestep. The movement during 
each step will be smaller, so the program will have an easier time 
keeping bond lengths constant.

Cheers,

Erik