[gmx-users] segmentation error

Mark Abraham Mark.Abraham at anu.edu.au
Sun Jan 16 12:59:34 CET 2011

On 16/01/2011 8:43 PM, leila separdar wrote:
> I managed to run my simulation but which kind of coulomtype can I use 
> except PME? 

Do you have charges? If so, follow standard practice in the literature 
for treating them.

> also I get different averages for kinetic and potential energies than 
> before reducing units I think these numbers must be the same because 
> E*=E/epsilon (epsilon is about 0.9977) for argon. could u please help 
> me about this issue?( I have reduced box size, dt, C6=4 , C12=4, 
> mass=1 and temperature. before reducing temperature is 300 and after 
> reducing it is 2.5) 

Write out the equations in a form such that the values you must input 
into GROMACS can be clearly identified. Anything else is a recipe for 
trouble, unless you're following published literature.


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