Hi Cahit, sorry for the long time until we come back to your suggestion.
In the next version (1.2) there will be a NAME.pressure file in every step for every interactions containing the current pressure. It is already implemented. The "Pressure correction factor" will be added in a comment line of dpot file generated by pressure_cor_*.pl (see issue #90 <http:// code.google.com/p/votca/issues/detail?id=90>) Cheers, Christoph On Feb 25, 9:38 pm, cdalgicdir <[email protected]> wrote: > Hi all, > > I think it would be nice if new pressures are written in a file inside > the step folders. I implemented it by modifying the scripts, and I think > it is much more convenient. > > Previously I had to grep the pressures from inverse.log, but whenever I > wanted to continue with the iteration with different options from > previous steps, I lost track of trajectory of the values (i.e whether > they are decreasing or increasing). By implementing such an option, the > user can always grep the values from the pressure.dat file of the > relevant steps. > > Of course, you can always change the log file of the modified iteration > but still, you have to extract the pressures of the steps you need > skipping the values of deleted steps and merge with the new ones (using > the new log file). It's not that convenient. > > Moreover such a file should not be limited to pressure values only. For > example, I also print the correction factors and the surface tension > values inside the pressure.dat file and therefore keep track of those. > > Below is a sample of pressure.dat file generated in an iteration: > > CG-CG > New pressure: 127.012 > Surface tension: 231.861 > Pressure correction factor: A=-0.00104819271360941 > > What do you think? > > Cheers, > Cahit -- 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.
