Hello Dear all, I have a few short questions about pressure coupling settings, namely isothermal compressibility. I hope you can guide me.
A) By default gmx is taking the value for water but I was wondering if this has to be modified for other systems. B) This quantity varies with T and P. so if I am to perform different NPT runs ( different P runs), Do I have to put in corresponding isothermal compress. for each pressure or it doesn't really matter? (because it is of the order of 10^-5). Now I am using an average value for the pressure range I am working with, which is about 3 times higher than that of water. C) Once NPT run is done, g_energy reports another isothermal compressibility!. My question is if it takes this parameter as an input what is the value g_energy is reporting? (although it seems what gmx reports is not really accurate according to some of the posts in the archive). last Q) and my last question is about validity of OPLS-AA forcefiled at high pressures. Could you please explain if employing oplsaa is restricted to a certain pressure (or temperature) ? Does the accuracy of results change from say 10 to 500 bar? I did not find any answer to this question in the list archive. -- Thanks,
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