[gmx-users] infinitive force acting on atom during

Mark Abraham Mark.Abraham at anu.edu.au
Tue Jan 16 06:41:20 CET 2007

Sivashangari Gnanasambandam wrote:
> Dear all,
> I run the NPT (anisotropic) for the urea-water system. After the md run
> the pressure is not closer to 1 bar but in terms of 100. Suggest me the
> corrections in my parameter file. 

When you post to this list, please use a Subject for your email that is 
relevant - please do not just reply to the last email you received and 
change the topic. That way you stand a chance of someone who knows about 
your problem reading it. This isn't a helpdesk and we aren't obliged to 
help you, so you stand the best chance of being helped if you make life 
simple for us.

Further, you'll need to provide a lot more information about what you're 
trying to do in order for us to suggest where you might be wrong, in the 
same way that ringing up a car mechanic and saying "my 1996 Toyota Camry 
doesn't work" doesn't get you very far....

For a start, how did you equilibrate this system? How long did you then 
run it for? Over how long did you collect your statistics for 
calculating this pressure?


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