[gmx-users] emtol in a water box

[K.A. Feenstra]

Tanos wrote:
> 
>     I am trying to perform the minimization until about 41,8 because in a
> energy minimization in vacum this is the ideal value, but I am not sure if
> it would be the same to a water's box. I am also looking for examples in
> literature but it would be very nice if someone answer this question

The water box will add it's own energy, it is a more or less constant
amount per water molecule, which I can't remember exactly. 
If you need/want to mimimize further (which is not necessary for most
purposes), you could perform the minimization in double precision.
(Compile a double precision mdrun if you haven't already.)


-- 
Groetjes,

Anton
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|        | Anton Feenstra                                            |
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