[gmx-users] Reg; MD of DCE part II
mark.abraham at anu.edu.au
Mon Oct 25 08:45:52 CEST 2010
----- Original Message -----
From: vinothkumar mohanakrishnan <kmvinoth at gmail.com>
Date: Monday, October 25, 2010 15:57
Subject: [gmx-users] Reg; MD of DCE part II
To: Discussion list for GROMACS users <gmx-users at gromacs.org>
> 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?
Probably because it was not equilibrated (yet).
> > 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.
Probably you can do what you want. See manual section 3.4.9 and 7.3.15. It's often a good place to search first ;-)
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