On 07/08/12 19:31, Christoph Junghans wrote:
2012/8/7 ms <[email protected]>: I cannot reproduce this. The target is resampled at the beginning of every iteration step, hence changing the target on-the-fly does not work.
Oh OK. It seems that if I erase the step_000 and step_001 directories indeed it works.
- most importantly, it ignores the <grompp.bin> I gave to it. I added: <gromacs> <grompp.bin>grompp_d</grompp.bin> <mdrun.command>mpirun mdrun_d</mdrun.command>Well it should be: <gromacs> <grompp> <bin>grompp_d</bin> </grompp> <mdrun> <command>mpirun mdrun_d</command> </mdrun> The "."s in the manual are because latex does not support this deep itemize environments. We should add a comment about that!
Ouch, thanks -it was not clear at all! Now it seems to recognize everything. Thanks, Massimo -- Massimo Sandal, Ph.D. http://devicerandom.org -- You received this message because you are subscribed to the Google Groups "votca" group. To post to this group, send email to [email protected]. To unsubscribe from this group, send email to [email protected]. For more options, visit this group at http://groups.google.com/group/votca?hl=en.
