>I performed md simulation of 108 dichloroethane molecules in isothermal-isobaric ensemble with the box size
>3.002*2.17*2.17. after the simulation my box size has changed considerably from the initial size to 2.87882 2.08095 >2.08095.why this happens? Density was obviously too lower under the conditions of the simulation. Look at the change of pressure, volume and density for the box during that simulation. >my second question is can i have a control over the box dimensions changes during md (i.e when the box dimensions >changes during md i want to change it only on one axis(say x axis) and want to keep the length of the other two axis (say >y and z) same as that of my initial box size? any help is highly apprecited. Look at the pressure coupling settings, look at anisotropic pressure coupling. Catch ya, Dr. Dallas Warren Medicinal Chemistry and Drug Action Monash Institute of Pharmaceutical Sciences, Monash University 381 Royal Parade, Parkville VIC 3010 dallas.war...@monash.edu +61 3 9903 9304 --------------------------------- When the only tool you own is a hammer, every problem begins to resemble a nail.
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