[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.
> 
> Another change I have noted is the absence of the t_parm structure. I 
> wonder where those parameters have gone.
> 
t_inputrec (used to be part of parm), and some loose tensors for virial 
ekin etc.



-- 
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
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