[gmx-users] united atom structures & .hdb

[Anton Feenstra]

David van der Spoel wrote:
> On Tue, 2003-03-18 at 10:04, J Simms wrote:
> 
>>Hi all, 
>>	Quick & simple ;-). If I am making an united atom topology do I 
>>need to add an entry to the .hdb database.
> 
> depends,
> 
> if you have polar hydrogens (OH, NH) you do, for CH you don't, except
> for aromatics. In the gromos force field that is.
> 
> for other ff you may need them all to be there.

You only need them if you want pdb2gmx to be able to add missing
hydrogens automatically. If all of them are present in the input
structure, and you don't use -noreth, you don't need .hdb entries.


-- 
Groetjes,

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