Dear Christoph, Thank you, Christoph. I have one more question. I ran an atomistic simulation in GROMACS.
Are the units written in the file KJ/mol and KJ/mol-nm for energy and force, respectively? I need to convert and format the energy and force for Lammps simulation. Thank you. Best regards, Changwoon Jang On Tue, Dec 22, 2015 at 5:44 PM, Christoph Junghans <[email protected]> wrote: > 2015-12-22 15:04 GMT-07:00 Chang Woon Jang <[email protected]>: > > Dear Votca Users, > > > > I have used csg_boltzmann with "tab" command to write the > > Boltzmann-inverted potential. > > > > It gives three columns. In the manual, the format of the file is > described > > in sec 3.6. It states that "Those tables generally have the format > > > > x y [error] flag > > > > where x is input quantity (e.g. radius, angle), y is the computed > quantity > > (e.g. a potential) and [error] is an optional error for y." > > > > However, I do not believe that the third column is error because when I > draw > > the third column as a function of radius (the first column) is much much > > bigger than the second column. Also, there is no flag. > > > > Is this still correct format of Boltzmann-inverted potential file from > Tab > > command of csg_boltzmann as described in Votca Manual? > csg_boltzmann uses a different format for table than csg_inverse (sec. > 3.6). > csg_boltzmann writes the force in 3rd column. > > Cheers, > > Christoph > > > > I attached the figure for you. > > > > -- > > Best regards, > > Changwoon Jang, > > > > -- > > You received this message because you are subscribed to the Google Groups > > "votca" group. > > To unsubscribe from this group and stop receiving emails from it, send an > > email to [email protected]. > > To post to this group, send email to [email protected]. > > Visit this group at https://groups.google.com/group/votca. > > For more options, visit https://groups.google.com/d/optout. > > > > -- > Christoph Junghans > Web: http://www.compphys.de > > -- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To post to this group, send email to [email protected]. > Visit this group at https://groups.google.com/group/votca. > For more options, visit https://groups.google.com/d/optout. > -- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To post to this group, send email to [email protected]. Visit this group at https://groups.google.com/group/votca. For more options, visit https://groups.google.com/d/optout.
