2016-01-29 10:56 GMT-07:00 Chang Woon Jang <[email protected]>: > Dear Votca Users, > > I have a question. In the hexane table_b1.xvg in IBI, there are forces > in 3rd column, but in the propane table_b1.xvg, there are no forces in 3rd > column. > > Why are there no forces in propane example? How does forces in 3rd column > influence the IBI result? If all forces are 0, Gromacs will calculate them itself. We prefer putting them in the table file to make it more explicit. However, we must have forgotten that for this example.
Anyhow, if the spacing is small it should not make a difference whether the force are calculated by VOTCA or Gromacs. Also Gromacs will warn you if the third column differs from what it would calculate internally. The IBI results certainly depend on the content of table_b1.xvg. Christoph > > Thank 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.
