[gmx-developers] pbc_dx

[David van der Spoel]

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)


> 
> _______________________________________________
> gmx-developers mailing list
> gmx-developers at gromacs.org
> http://www.gromacs.org/mailman/listinfo/gmx-developers
> Please don't post (un)subscribe requests to the list. Use the www 
> interface or send it to gmx-developers-request at gromacs.org.


-- 
David.
________________________________________________________________________
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
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++