[gmx-users] palmitoyl

[Anton Feenstra]

Xavier Periole wrote:
> palmitoyl
> For the DPP/DPPC problem you just have to modifu the name in the pdb
> file. Substitution within a vi session. Becarefull to modify "DPP_" and not only
> "DPP". The number of caracters is important. 
> 
> For the CYS, you have to define a  new residue CYS with the extra part 
> (palmitoyl). Using existing parameters, the charges by ab initio or existing
> calculations

Or, add palmitoyl to the .rtp database and the desired -S-CO- bond to
the specbonds.dat file (like for Cys-Cys, Cys-Heme and His-Heme).


-- 
Groetjes,

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