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		<title><![CDATA[Multiwfn forum / Gaussian ADMP/BOND: get xyz coords from trajectory]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=917</link>
		<description><![CDATA[The most recent posts in Gaussian ADMP/BOND: get xyz coords from trajectory.]]></description>
		<lastBuildDate>Wed, 20 Dec 2023 15:33:21 +0000</lastBuildDate>
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			<title><![CDATA[Re: Gaussian ADMP/BOND: get xyz coords from trajectory]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3520#p3520</link>
			<description><![CDATA[<p>OK.&#160; Thanks so much.</p>]]></description>
			<author><![CDATA[dummy@example.com (rossi)]]></author>
			<pubDate>Wed, 20 Dec 2023 15:33:21 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3520#p3520</guid>
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			<title><![CDATA[Re: Gaussian ADMP/BOND: get xyz coords from trajectory]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3512#p3512</link>
			<description><![CDATA[<p>This problem is irrelevant to wavefunction analysis, so I moved this topic to quantum chemistry board.</p><p>Its BOMD rather than BOND.</p><p>You can use my code <a href="http://sobereva.com/126" rel="nofollow">http://sobereva.com/126</a> to convert ADMP/BOMD output file of Gaussian to .xyz trajectory file.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Wed, 20 Dec 2023 05:02:44 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3512#p3512</guid>
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			<title><![CDATA[Gaussian ADMP/BOND: get xyz coords from trajectory]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=3508#p3508</link>
			<description><![CDATA[<p>Good Morning.</p><p>I am hoping that your expertise with Gaussian and ADMP/BOND can help me to obtain a set of xyz coordinates of the trajectory so that I can display and make a movie of the trajectory of a corresponding reaction.</p><p>GView provides graphs of many properties quite nicely.&#160; One can also perform an animation of the trajectory quite easily.</p><p>But, I would like to have the coordinates of the trajectory separately for visualization.&#160; I tried several options.&#160; For example, using cclib library command, one can extract coordinates, but they are usually only one set of coordinates corresponding to optimized values.&#160; I also tried some python scripts to no avail.&#160; I thought there might be some trick (similar to the one for saving data for individual plots of data) that one could use within GView, but I couldn&#039;t see it!</p><p>I know and understand that you are the master of this.&#160; Would it be possible for you to provide help on how to save the coordinates from an ASMP/BOND trajectory?</p><p>Thanks so much for your help with this.</p><p>Kind regards,</p><p>Angelo</p>]]></description>
			<author><![CDATA[dummy@example.com (rossi)]]></author>
			<pubDate>Tue, 19 Dec 2023 12:48:29 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=3508#p3508</guid>
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