MBG wiki | RecentChanges | Blog | 2021-09-24 | 2021-09-23

Cationic peptide simulation (ph 2)

The difficulty is building a protonated (COOH) C-terminal group. The solution is simple: use a modified version of the CHARMM parameter and topology files which will build a protonated carboxy terminus. The names of the files you need are

both of which should be available from within /usr/local/charmm27/