2016-08-23 19:44 GMT-06:00 Chang Woon Jang <[email protected]>: > Dear Votca Users, > > > I have the following warning while I run IBI. I have four dihedral > potentials from d1 to d4. I have only d1 warning out of four. Would you let > me know what this warning mean and affect resulting in obtaining potentials? > > > > WARNING: For the 359 non-zero entries for table 0 in table_d1.xvg the forces > deviate on average 194% from minus the numerical derivative of the potential This is a warning from gromacs means the force column (3) in table_d1.xvg is not consistent with the potential column (2) in the same file.
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.
