Hi,
I do not know in your specific case, but gmx mindist output the number of contact between one group and a number of other groups.
Best regards
Alessandra
I used this command: gmx mindist -f md.xtc -s md.tpr -n index.ndx -d 0.6 -group
And I selected two groups. But I obtained only 1 output file (mindist.xvg) containing distance info and without info about number of contacts.
In the online manual, I saw: gmx mindist computes the distance between one group and a number of other groups. Both the minimum distance (between any pair of atoms from the respective groups) and the number of contacts within a given distance are written to two separate output files.
Thanks Justin.
My problem was solved. Now, I have another question:
Based on manual, default distance for contacts is 0.6. Is this distance appropriate for evaluation of number of non-polar contact? Or should I choose another amount for -d ?
I think the default value comes from an approximation of the sum of van der Waals radii for generic atom types. You’d have to determine if such a value is reasonable, and I have no real insight as to whether it is, though I suspect it is fairly widely used.
Hello, I am trying to calculate the contacts of hydrophobic interactions. To do so, I selected the sidechains of the hydrophobic residues and created an index file for that. After that by using the following command, I calculated the contacts:
gmx mindist -f rep.trr -s protein.pdb -n hydrophobicresidues.ndx -d 0.45 -group yes -od -on
However, in the numcont.xvg, it calculated the same contact value for each frame. It seems to bit strange to me. How can I support my results?