[gmx-users] Ryckeart Bellemans parameters for Fe coupled to cystines
feenstra at chem.vu.nl
Tue Dec 23 08:15:05 CET 2003
saurabh shakya wrote:
> Hi ,
> I forgot to mention in my last posting that the md
> simulation is running fine for the system in vaccum
> but only when i hydrate it i run across the lincs
> warning .
Have you checked it by any chance water(s) are located anywhere near
your iron and/or cysteine? Genbox may put water in large enough cavities
inside your protein, or they may diffuse there during the simulation.
Can you energy minimize your solvated conformation?
| | |
| _ _ ___,| K. Anton Feenstra |
| / \ / \'| | | Dept. of Pharmacochem. - Vrije Universiteit Amsterdam |
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