On Fri, Apr 29, 2011 at 10:47 AM, Gauri Sathe <[email protected]> wrote:
> > > On Fri, Apr 22, 2011 at 6:24 PM, cdalgicdir <[email protected]>wrote: > >> Hi Christoph, >> >> That's great, thanks. >> >> Cheers, >> Cahit >> >> >> On 04/20/2011 12:06 PM, Christoph Junghans wrote: >> >>> 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. >> >> > > > > > hyhiii... > m done with my energy minimization step in gromacs software on linux > platform....also the graphs for the potential and the temperature are > generated.....but i mam not getteing an nvt.gro file as an output and the > other file generated is confout.gro....what does this file contain....i > searched it on net....but could not understand..... > please also let me know if there is any connection both the files > > > please help me out..:( > -- 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.
