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
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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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