Happy new year everybody, Christoph thanks for your reply, it was very useful for me.
I have a couple of new questions. In the propane tutorial, there is a folder for ibi_espresso, in which the table_a1.tab file is located. By comparing this file with the table_a1.xvg file in the ibi folder, it rises two new questions. i) The third column in table_a1.tab is the same potential than in the second column (in kJ/mol) of the table_a1.xvg file. Do should not the third column in table_a1.tab be in kT (reduced) units? ii) I am not able to reproduce the second column of table_a1.tab from direct differentiation of the third column respect to the first one after appropriated change of units? An additional request, may you provide the files to perform the propane MD atomistic simulation in future versions of VOTCA tutorials as you provide the atomistic simulation files for the hexane example? Best regards, Javi On 20 dic 2011, 16:50, Christoph Junghans <[email protected]> wrote: > Am 20. Dezember 2011 03:49 schrieb Javier Ramos <[email protected]>:> I am > trying to perform the simulation with the propane example in the > > tutorials. I have two questions concerning the table_a1.xvg file > > containing the tabulated potential. > > > i) The second column contains the potential, I am assuming that the > > units are in kJ/mol (gromacs units), is that correct? > > Yes, correct! > > > ii) The third column (force) is zero in the whole angle interval. > > Why? > > Gromacs calculates the forces internally if all forces are zero. > In case you give forces, it will warn you if the force deviate too > much from the calculates ones. > > A side note: VOTCA (csg_boltzmann,csg_stat) calculates in rad, while > gromacs uses degree. > > Christoph > > > > > Best regards, > > Javi > > > -- > > 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 > > athttp://groups.google.com/group/votca?hl=en. > > -- > Christoph Junghans > Web:http://www.compphys.de -- 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.
