[gmx-users] infinitive force acting on atom during
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
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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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