[gmx-users] Reg; MD of DCE part II

vinothkumar mohanakrishnan kmvinoth at gmail.com
Mon Oct 25 06:56:12 CEST 2010

Hi gromacians

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?

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

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