anil2000.2008 at gmail.com
Tue Oct 5 13:21:17 CEST 2010
To check ur equilibration, just look at the potential energy and find out
the deviation in the energy if the deviation in the energy is within 10%
then ur equilibration is successful...
On 5 October 2010 14:56, vinothkumar mohanakrishnan <kmvinoth at gmail.com>wrote:
> Hi all
> Suppose say i have a box of decane molecules and i want to equilibrate. say
> i have all the necessary files to run mdrun. on what basis i say whether my
> equilibration is successful r not after the mdrun. what properties i should
> measure to know whether my equilibration was successful.
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Physical Chemistry Division
National Chemical Laboratory
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