[gmx-developers] pbc_dx

David van der Spoel spoel at xray.bmc.uu.se
Thu Oct 19 17:24:06 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.
> 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 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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