[gmx-users] Re:MD continuation (Ruben M Buey

Santi Esteban Martin sanesmar at alumni.uv.es
Thu Oct 7 13:29:20 CEST 2004

hi Ruben,

I am not sure but as apparently  happens with ionization states, your
equilibrated MD-GTP system might be biased towards an over-stabilized 
GTP-Protein system. It may be better to change GTP to GDP in the 
Xray structure and run MD. You may avoid in such way some "MD artefac".

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