Another question about x2top: in the previous discussion, the atom type was determined from its environment and the element type. What if I set up my PDB with atom labels (i think that's the third field from the left in the PDB format), say CJ1 and CJ2 (instead of just C), while the force field contains
CJ1 opls_996 0 12.011 3 C 0.142 C 0.142 C 0.142 CJ2 opls_1001 0.1 12.011 3 C 0.142 C 0.142 C 0.149 Will then the right distinction be made? I'm asking before trying it, because it is quite tedious for me to do the labeling. The issue is way beyond carbons, I just discovered that a bunch of different atoms isn't set up correctly. Thanks, Alex -- 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.