[gmx-users] how to make end groups charged??

[Anton Feenstra]

Vivek Raut wrote:
> but by default, it makes the end groups NH2 & COOH. I want to make it 
> charged,  what modifications are needed?

Read the pdb2gmx manpage. You can opt for interactive termini selection
(pdb2gmx -ter). You'll get the options you need. No need for editing
the database files.


-- 
Groetjes,

Anton
  _____________ _______________________________________________________
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|  _   _  ___,| K. Anton Feenstra                                     |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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