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

vinothkumar mohanakrishnan kmvinoth at gmail.com
Mon Oct 25 09:09:51 CEST 2010

Hi mark

The system was well equiulibrated and the average temperature is 299.18
K and the pressure is 1.25 bar. I checked in the manual (gromacs version
4.0)l and there is no section like 3.4.9 and i as well checked 7.3.15. i too
know that when there is no pressure coupling the box size wont change. what
one will do if one wants to do in the NPT ensemble and wants to control the
box dimensions?


On Mon, Oct 25, 2010 at 12:15 PM, Mark Abraham <mark.abraham at anu.edu.au>wrote:

> ----- 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 ;-)
> Mark
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