Hello,
I just started a project on determining the equation of state for both liquid and gaseous water by molecular dynamics with the POL3 water model. For the liquid state it was obviously no big deal to determine the relation between pressure and density at room temperature, but for the gaseous state I have some problems with the upper limit of the isothermal compressibility in AMBER. The highest value which seem to be accepted as valid input is 9.999 * 10^-3 bar^-1.
Is it somehow possible to use higher values for the COMP-input parameter in AMBER or is there no limitation for this value at all?
It is the first time that I am using the AMBER mailing list, so let me please know if some important or data is missing. Thank you very much for your efforts.
Sincerely yours,
Michael Bley
----------------------
michael.bley.cea.fr
PhD student
ICSM Marcoule
LMCT Group
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Received on Thu Feb 25 2016 - 05:30:06 PST
