[gmx-users] option -pbc in trjconv
Mark Abraham
Mark.Abraham at anu.edu.au
Fri Jun 3 09:28:13 CEST 2011
On 3/06/2011 3:42 PM, Kavyashree M wrote:
> Dear users,
>
> I wanted to ensure that the option of -pbc in trjconv is only for
> visualization,
> and if I do all possible calculations with the original .xtc file
> there wont be any
> problem.
-pbc is for any purpose you can think of. Some analyses of periodic
simulations only make sense for some representations of the unit cell.
Some don't. Read about the tool, think carefully, then act :-)
Mark
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