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Asking for help in the conformational search of an organic molecule

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本主题由 sobereva 于 2025-12-28 07:08 分类

vitalys

发布时间: 2025-12-28 01:30

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Hi everyone I want to perform a conformational search for a flexible organic molecule (attached image). I am familiar with the wonderful tool "Gentor", but I am confused how to correct ...

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sobereva 发表于 Post on 2025-12-30 14:45:19

vitalys 发表于 2025-12-28 22:56
Thank you very much for your answer. Could you give me your opinion about chosen angles values for ...

Rotating B4 by 180 degree is meaningless, because this results in exactly the same structure. Its stepsize should also be set to 120.

sobereva 发表于 Post on 2025-12-28 07:10:13

You should use gentor (a component of molclus) to independently rotate the four bonds. Assume that rotating each bond by three times, then totally you will generate 3^4=81 initial conformers.

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