[gmx-users] g_rama / mult

Hi all I used [ g_rama -f *.xtc -s *.tpr -o rama.xvg ] command for analysis of protein. gromacs give me rama.xvg as output but during calculation : Found 68 phi-psi combinations Dihedral around 9,11 not found in topology. Using mult=3 Dihedral around 11,18 not found in topology. Using mult=3

Re: [gmx-users] g_rama / mult

Hi Shahab, I used  [ g_rama -f *.xtc -s *.tpr -o rama.xvg ] command for analysis of Was that your actual command line? If you used a .tpr, why didn't it have all the dihedrals defined then? How did you get it? Anyway, you should be able to assert that the dihedrals mentioned are in fact your

[gmx-users] g_rama / mult

Dear Tsjerk Wassenaar thanks for your attentions. ok. [ g_rama -f *.xtc -s *.tpr -o rama.xvg ] is my actual command line. I get tpr file by command : grompp -f *.mdp -c *.gro -p *.top -n *.ndx -o *.tpr where I should put multiplicity of 3 (what file) ? -- shahab -- gmx-users

Re: [gmx-users] g_rama / mult

Hi Shahab, The dihedral definitions should be in the .top file. But you don't give any clue to what you've done or what you're doing, so there's nothing more for us to say to try and help you. ok. [ g_rama -f *.xtc -s *.tpr -o rama.xvg ]  is my actual command line. So you're actually using