[gmx-users] TIP5P and Free Energy

[Ronen Zangi]

>>
>>Dear All,
>>
>>I have a problem that somebody may had encountered and solved. Running 
>>TIP5P with the Free energy option in the mdp file seems to go wrong 
>>(density is getting lower and lower). This occurs with all versions that I 
>>checked 3.2.1,  3.1.4 and 3.0.5.
>>
>>Running TIP5P without Free Energy is good. Running SPC (for exmaple) with 
>>Free Energy is also good. I would guess that it is becuase of the 
>>combination of the
>>[ dummies3 ] entery in the top file of TIP5P and the Free Energy option.
>
>This is surely not the problem.
>
>My guess would be the problem is related to a bug with the MNO solvent
>optimization.
>Try running after doing:
>setenv GMX_NO_SOLV_OPT
>
>I have recently found out that the MNO solvent optimization is not very 
>fast.
>It was only faster in some cases because I had forgot one detail in the 
>optimization
>of the neighborsearch. In the CVS code this optimization has been added and
>the MNO loops have been removed. The CVS code (a new release will be out 
>soon)
>runs tip5p much faster.
>
>Berk.
>

Thanks Berk, it works after running without the optimization.

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