[gmx-users] how to generate a .itp file wiht new bond?

[Anton Feenstra]

David wrote:
> On Wed, 2003-09-24 at 21:00, jiancong wrote:
> 
[...]
> HIS     NE2     1       TYR   CE2      1       0.14     HIS    TYR
> 
> Now pdb2gmx will look for bonds with a length of 0.14 nm between any
> pair of HIS-NE2/TYR-CE2

Be aware that the length set (0.14) is the *desired* bondlength, not an upper limit.
The threshold, IIRC, is +/-10%, so in the example between about 0.126 and 0.154.


-- 
Groetjes,

Anton
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|  _   _  ___,| K. Anton Feenstra                                     |
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