Hello, I have a Diglycine peptide in .gro file as:- 1GLY N 1 1.312 0.940 1.100 0.5173 0.1852 0.2665 1GLY H1 2 1.375 1.015 1.064 0.3308 -0.2009 -0.8897 1GLY H2 3 1.376 0.860 1.115 2.0625 0.7372 -2.9245 1GLY H3 4 1.242 0.907 1.031 0.2385 0.6317 0.3326 1GLY CA 5 1.240 0.963 1.228 0.3801 -0.0854 0.2381 1GLY HA1 6 1.155 0.898 1.233 1.2980 -1.3807 -0.5280 1GLY HA2 7 1.321 0.963 1.300 -1.1296 -1.6137 1.9682 1GLY C 8 1.185 1.101 1.232 0.0318 -0.2122 -0.1516 1GLY O 9 1.171 1.174 1.133 0.1199 0.2166 0.1513 2GLY N 10 1.148 1.148 1.352 -1.0777 -0.3721 -0.4264 2GLY HN 11 1.142 1.091 1.434 -0.1054 0.0667 -0.0362 2GLY CA 12 1.092 1.277 1.377 0.5476 0.2162 0.2355 2GLY HA1 13 1.170 1.351 1.365 0.3836 0.3441 -0.0427 2GLY HA2 14 1.012 1.294 1.306 -0.5941 1.1037 1.7136 2GLY C 15 1.031 1.298 1.514 0.2354 -0.4348 0.1971 2GLY OT1 16 0.923 1.238 1.541 0.2601 -0.2386 0.7420 2GLY OT2 17 1.091 1.369 1.598 0.1878 -0.0650 -0.0813
So now i want to index of the Nitrogen (N) of 1GLY only, but not N of 2GLY... I tried the the following command as:- gmx make_ndx -f abc.gro -o def.ndx 1 & a N But it is giving 2 Protein_&_N : 2 atoms which is taking the N of 2GLY too into consideration....which i don't required, I need the N of ...1GLY only.... So what is the correct command for this..?? Thank you... With Best Regards, DILIP.H.N Ph.D Student <https://mailtrack.io/> Sent with Mailtrack <https://mailtrack.io/install?source=signature&lang=en&referral=cy16f01.di...@nitk.edu.in&idSignature=22> -- Gromacs Users mailing list * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/GMX-Users_List before posting! * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists * For (un)subscribe requests visit https://maillist.sys.kth.se/mailman/listinfo/gromacs.org_gmx-users or send a mail to gmx-users-requ...@gromacs.org.