[gmx-developers] pbc_dx

David van der Spoel spoel at xray.bmc.uu.se
Thu Oct 19 19:53:38 CEST 2006

Jason de Joannis wrote:
>>> I've noticed that pbc_dx has changed in 3.3. It has an extra 
>>> arguement called pbc. But there is no t_pbc structure available where 
>>> I want to use it in do_force. Is there some workaround?
>> You can pass a NULL pointer, then no pbc will be computed IIRC.
> I want the smallest distances for energy calculations. (what is IIRC?)
If I Remember Correctly

Check the source in that case. You can create a t_pbc struct using 
init_pbc (pbc.h)

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David van der Spoel, PhD, Assoc. Prof., Molecular Biophysics group,
Dept. of Cell and Molecular Biology, Uppsala University.
Husargatan 3, Box 596,  	75124 Uppsala, Sweden
phone:	46 18 471 4205		fax: 46 18 511 755
spoel at xray.bmc.uu.se	spoel at gromacs.org   http://folding.bmc.uu.se

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