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 mail....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.
