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#1 2021-03-06 21:03:53

may01dz
Member
Registered: 2018-07-17
Posts: 44

imposing a point group symmetry

Hello,

I look for a free software, capable of imposing a point group symmetry to my molecule.
Thanks in advance.

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#2 2021-03-06 23:18:38

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 886
Website

Re: imposing a point group symmetry

Do you want to symmetrize your molecular structure? or simply detecting point group?

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#3 2021-03-08 13:12:11

may01dz
Member
Registered: 2018-07-17
Posts: 44

Re: imposing a point group symmetry

Hi,
I want to symmetrize it

sobereva wrote:

Do you want to symmetrize your molecular structure? or simply detecting point group?

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#4 2021-03-08 22:43:17

sobereva
Tian Lu (Multiwfn developer)
From: Beijing
Registered: 2017-09-11
Posts: 886
Website

Re: imposing a point group symmetry

Have a look at SYVA code, which is freely available and can be downloaded at Computer Physics Communications 215 (2017) 156–164. SYVA is able to detect point group and can present symmetrized structure.

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#5 2021-03-10 22:21:10

may01dz
Member
Registered: 2018-07-17
Posts: 44

Re: imposing a point group symmetry

thanks, I will

sobereva wrote:

Have a look at SYVA code, which is freely available and can be downloaded at Computer Physics Communications 215 (2017) 156–164. SYVA is able to detect point group and can present symmetrized structure.

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#6 2021-08-17 15:36:06

michaelp
Member
Registered: 2018-02-06
Posts: 13

Re: imposing a point group symmetry

Hello,

the vmd program will do that for you as well in a very user friendly graphical environment. You will find the feature from the vmd main window under Extensions -> Analysis -> Symmetry Tool.

Regards,
Michael

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#7 2021-09-09 17:29:08

may01dz
Member
Registered: 2018-07-17
Posts: 44

Re: imposing a point group symmetry

Thank you so much for your response, and please accept my apologies for the delay in responding because I only saw it now... In any case, thanks a lot


michaelp wrote:

Hello,

the vmd program will do that for you as well in a very user friendly graphical environment. You will find the feature from the vmd main window under Extensions -> Analysis -> Symmetry Tool.

Regards,
Michael

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