[gmx-users] neutral LYS (NH2)

[Oliver Beckstein]

> ma> I need to know since I can make a MD of a neutral  LYS (NH2).

Perhaps the '-lys' option to pdb2gmx does what you are looking for (try
'pdb2gmx -h')? It should ask you interactively if you want the neutral
state when you create a topology from your protein.

HTH
oli

-- 
Oliver Beckstein * oliver at biop.ox.ac.uk
 http://sansom.biop.ox.ac.uk/oliver/