2013/7/1 <[email protected]>: > I am trying to run IBI for angles. I calculated 88 distributions for angles > (its a protein made of 90 beads) using csg_boltzmann. > > My question: shall I refine and smooth those ditributions? > > In my xml: > > <bonded> > <name>angle</name> > <min>1</min> > <max>3</max> > <step>0.05</step> > <inverse> > <target>angle.dist1</target> > <gromacs> > <table>table_a1.xvg</table> > </gromacs> > </inverse> > </bonded> > > How can I add the remaining angles so votca will know which angle > corresponds to which x y z atoms? > > Would that be > > <bonded> > <name>angle</name> > <min>1</min> > <max>3</max> > <step>0.05</step> > <inverse> > <target>angle.dist1</target> > <gromacs> > <table>table_a1.xvg</table> > </gromacs> > </inverse> > </bonded> > <bonded> > <name>angle</name> > <min>1</min> > <max>3</max> > <step>0.05</step> > <inverse> > <target>angle.dist2</target> > <gromacs> > <table>table_a2.xvg</table> > </gromacs> > </inverse> > </bonded> > etc? > > Or am I missing somethin and I should provide with one distribution > corresponding to all angles? Please, advise. You will have use different names for the different angles, something like angle1, ..., angle9 or angle_A_B_C ,..., angle_X_Y_Z. Remember that the names in the settings xml file and the mapping file have to be the same.
Christoph > > Steven > > -- > 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 http://groups.google.com/group/votca. > For more options, visit https://groups.google.com/groups/opt_out. > > -- 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 http://groups.google.com/group/votca. For more options, visit https://groups.google.com/groups/opt_out.
