Re: [OpenGrowth] version 1.01

[Nicolas C. <nic...@gm...>]

Hi,

I am sorry for the late reply, this email get lost in all my emails. I
didn't build the executables for v1.01 because it means for me preparing
virtual machines and unfortunately I didn't have the time to do it ;
moreover, the code seemed (to me) quite straightforward to compile. Did you
have problems to compile the code by yourself? If yes, I can answer your
questions.

The constraints in the output summary is "energy before optimization" -
"energy after optimization". So yes, this value should be positive. Note
however that these values should be used with great caution since they are
computed at a crude level of energy.

Best,

Nicolas

Le jeu. 6 juin 2019 à 16:28, Paulette Greenidge <
Pau...@sp...> a écrit :

> Hi,
>
>
>
> The advice is to use version 1.01 but unlike the 1.0.zip directory 1.01
> does not contain
>
> Linux executables. I have run the test example with version 1.0 and
> default settings (SMoG2016).
>
> The constraint values of many of the generated ligands had very large
> values in this column.
>
> If this corresponds to ligand strain energy shouldn’t the values be
> positive ?
>
> Are the large values generated due to VDW scaling settings?
>
> Is it possible to have the linux executables for version 1.01.
>
>
>
> Thanks,
>
>
>
> Paulette
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