Hello, I would like to know if it's possible to give a specific name to an hydrogen which will be added thanks to the .hdb file. Indeed, by default, the hydrogens added on the same carbon have the same name with the last number incremented by 1. Example : for charmm36, the hydrogens added to the CB atom of ARG are named HB1 & HB2 thanks to the line "2 6 HB CB CG CA" in the aminoacids.hdb file.
But if I want the names H1A & H1B ? If i write the lines "2 6 H1 CB CG CA" in the aminoacids.hdb file, the hydrogens will have the names H11 & H12. I ask this question because I would like to add hydrogens to lipids automatically and the difference between hydrogens on the same atom depends of a letter and not a number in charmm36. (H13A, H13B H13C are linked to C13 in POPC for example) Thank you. -- View this message in context: http://gromacs.5086.n6.nabble.com/choice-of-the-hydrogen-name-added-thanks-to-hdb-file-tp5005051.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users * Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! * Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. * Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
