[gmx-users] lipid kit from Marrink!

[Anton Feenstra]

Shang-Te Danny Hsu wrote:
> 
[..snip..]
> ; OPTIONS FOR BONDS
> constraints
>         = all-bonds/h-angles

That one will defenitely affect your results! Constraining all
H-angles generally has nasty side-effects, in particular it can also
effectively constrain various adjacent angles, like in the case of:

    C
     \
      N-H
     /
    C

WHere both C-N-H angles will be constrained, which in turn also
constrains the C-N-C angle... ;-) This is particularly nasty for
proteins, but I don't know what the effect would be for you...


-- 
Groetjes,

Anton
 ________ ___________________________________________________________
|        | Anton Feenstra                                            |
| .      | Dept. of Pharmacochemistry - Free University Amsterdam    |
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