Re: [OpenGrowth] version 1.01

[Paulette G. <Pau...@sp...>]

Hi Nicolas,
Thanks for your response and explanations!

I did not attempt to compile the code myself.
However, now given your feedback I will re-visit the code since I have had positive experiences with de novo design packages in the past.

Best regards,

Paulette



From: Nicolas Cheron <nic...@gm...>
Sent: Thursday, August 8, 2019 12:04 PM
To: ope...@li...; Paulette Greenidge <Pau...@sp...>
Subject: Re: [OpenGrowth] version 1.01

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...<mailto: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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