[gmx-users] Error in protonating ASP in pdb2gmx.

[K.A. Feenstra]

Marcin Wojciechowski wrote:
 >
 > and indeed it's a bug. In .hdb file I found an entry for [ ASPH ]
 > regarding atom OD1. After changing it to OD2, pdb2gmx added HD2 to ASP's
 > and there was no complains.

Great!

 > BUT: I discovered another BUG in the ffgmx2.rtp file. Grompp was
 > complaining about [ GLUH ] impropers. So I checked the entries in .rtp
 > file and in the [ bonds ] section of [ GLUH ] there is  "CB     C". If "C"
 > is the carbonyl carbon then CB should be changed to CA. So after the
 > chnges everything is fine now.

I remember seeing that before - it should have been fixed! :-(


-- 
Groetjes,

Anton
  ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Vrije Universiteit Amsterdam |
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