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		<title><![CDATA[Multiwfn forum / Multiwfn does not recognize atom types]]></title>
		<link>http://sobereva.com/wfnbbs/viewtopic.php?id=1493</link>
		<description><![CDATA[The most recent posts in Multiwfn does not recognize atom types.]]></description>
		<lastBuildDate>Sat, 03 Aug 2024 15:41:29 +0000</lastBuildDate>
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			<title><![CDATA[Re: Multiwfn does not recognize atom types]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4473#p4473</link>
			<description><![CDATA[<p>Please check the input files for EDA-FF analysis to make clear which atom type is assigned for this atom. Multiwfn load atom types from your input file.</p>]]></description>
			<author><![CDATA[dummy@example.com (sobereva)]]></author>
			<pubDate>Sat, 03 Aug 2024 15:41:29 +0000</pubDate>
			<guid>http://sobereva.com/wfnbbs/viewtopic.php?pid=4473#p4473</guid>
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			<title><![CDATA[Multiwfn does not recognize atom types]]></title>
			<link>http://sobereva.com/wfnbbs/viewtopic.php?pid=4470#p4470</link>
			<description><![CDATA[<p>Hi, Dr. Lu,<br />I&#039;ve run into a problem with atomic type using Multiwfn to perform energy decomposition analysis based on forcefield.</p><p> ---- Energy decomposition analysis based on molecular forcefield (EDA-FF) ----<br /> -4 Toggle if outputting atom contributions to .pqr files, current: No<br /> -3 Toggle if outputting atom pairwise interactions to interatm.txt, current:No<br /> -2 Select model for electrostatic interaction, current: 1/r<br /> -1 Select model for van der Waals interaction, current: AMBER99 &amp; GAFF<br /> 0 Return<br /> 1 Start analysis<br /> 2 Define fragments (undefined currently)<br /> 3 Load atomic types and charges for current system<br /> 4 Show current atomic types and charges<br />4<br /> No fragment has been defined!<br /> Atom:&#160; &#160; 1(C )&#160; &#160; Charge:&#160; &#160;-0.183914&#160; &#160; Type: CA<br /> Atom:&#160; &#160; 2(C )&#160; &#160; Charge:&#160; &#160;-0.080024&#160; &#160; Type: CA<br /> Atom:&#160; &#160; 3(C )&#160; &#160; Charge:&#160; &#160;-0.080999&#160; &#160; Type: CA<br /> Atom:&#160; &#160; 4(C )&#160; &#160; Charge:&#160; &#160;-0.256229&#160; &#160; Type: CA<br /> Atom:&#160; &#160; 5(C )&#160; &#160; Charge:&#160; &#160;-0.255867&#160; &#160; Type: CA<br /> Atom:&#160; &#160; 6(C )&#160; &#160; Charge:&#160; &#160; 0.386488&#160; &#160; Type: CA<br /> Atom:&#160; &#160; 7(N )&#160; &#160; Charge:&#160; &#160;-0.512579&#160; &#160; Type: N3<br /> Atom:&#160; &#160; 8(C )&#160; &#160; Charge:&#160; &#160; 0.392494&#160; &#160; Type: CA<br /> Atom:&#160; &#160; 9(C )&#160; &#160; Charge:&#160; &#160; 0.392347&#160; &#160; Type: CA<br /> Atom:&#160; &#160;10(C )&#160; &#160; Charge:&#160; &#160;-0.258347&#160; &#160; Type: CA<br /> Atom:&#160; &#160;11(C )&#160; &#160; Charge:&#160; &#160;-0.081008&#160; &#160; Type: CA<br /> Atom:&#160; &#160;12(C )&#160; &#160; Charge:&#160; &#160;-0.184750&#160; &#160; Type: CA<br /> Atom:&#160; &#160;13(C )&#160; &#160; Charge:&#160; &#160;-0.078769&#160; &#160; Type: CA<br /> Atom:&#160; &#160;14(C )&#160; &#160; Charge:&#160; &#160;-0.260634&#160; &#160; Type: CA<br /> Atom:&#160; &#160;15(C )&#160; &#160; Charge:&#160; &#160;-0.258868&#160; &#160; Type: CA<br /> Atom:&#160; &#160;16(C )&#160; &#160; Charge:&#160; &#160;-0.078702&#160; &#160; Type: CA<br /> Atom:&#160; &#160;17(C )&#160; &#160; Charge:&#160; &#160;-0.186149&#160; &#160; Type: CA<br /> Atom:&#160; &#160;18(C )&#160; &#160; Charge:&#160; &#160;-0.259266&#160; &#160; Type: CA<br /> Atom:&#160; &#160;19(C )&#160; &#160; Charge:&#160; &#160;-0.078614&#160; &#160; Type: CA<br /> Atom:&#160; &#160;20(H )&#160; &#160; Charge:&#160; &#160; 0.125530&#160; &#160; Type: HA<br /> Atom:&#160; &#160;21(H )&#160; &#160; Charge:&#160; &#160; 0.118200&#160; &#160; Type: HA<br /> Atom:&#160; &#160;22(H )&#160; &#160; Charge:&#160; &#160; 0.118374&#160; &#160; Type: HA<br /> Atom:&#160; &#160;23(H )&#160; &#160; Charge:&#160; &#160; 0.138671&#160; &#160; Type: HA<br /> Atom:&#160; &#160;24(H )&#160; &#160; Charge:&#160; &#160; 0.139140&#160; &#160; Type: HA<br /> Atom:&#160; &#160;25(H )&#160; &#160; Charge:&#160; &#160; 0.139206&#160; &#160; Type: HA<br /> Atom:&#160; &#160;26(H )&#160; &#160; Charge:&#160; &#160; 0.118882&#160; &#160; Type: HA<br /> Atom:&#160; &#160;27(H )&#160; &#160; Charge:&#160; &#160; 0.125812&#160; &#160; Type: HA<br /> Atom:&#160; &#160;28(H )&#160; &#160; Charge:&#160; &#160; 0.118157&#160; &#160; Type: HA<br /> Atom:&#160; &#160;29(H )&#160; &#160; Charge:&#160; &#160; 0.140360&#160; &#160; Type: HA<br /> Atom:&#160; &#160;30(H )&#160; &#160; Charge:&#160; &#160; 0.139274&#160; &#160; Type: HA<br /> Atom:&#160; &#160;31(H )&#160; &#160; Charge:&#160; &#160; 0.118130&#160; &#160; Type: HA<br /> Atom:&#160; &#160;32(H )&#160; &#160; Charge:&#160; &#160; 0.126037&#160; &#160; Type: HA<br /> Atom:&#160; &#160;33(H )&#160; &#160; Charge:&#160; &#160; 0.139515&#160; &#160; Type: HA<br /> Atom:&#160; &#160;34(H )&#160; &#160; Charge:&#160; &#160; 0.118103&#160; &#160; Type: HA<br /> Atom:&#160; &#160;35(C )&#160; &#160; Charge:&#160; &#160;-0.227801&#160; &#160; Type: <br /> Atom:&#160; &#160;36(H )&#160; &#160; Charge:&#160; &#160; 0.264157&#160; &#160; Type: HC<br /> Atom:&#160; &#160;37(Cl)&#160; &#160; Charge:&#160; &#160;-0.012038&#160; &#160; Type: IM<br /> Atom:&#160; &#160;38(Cl)&#160; &#160; Charge:&#160; &#160;-0.012047&#160; &#160; Type: IM<br /> Atom:&#160; &#160;39(Cl)&#160; &#160; Charge:&#160; &#160;-0.012271&#160; &#160; Type: IM</p><p>Could you please tell me why it can not get atomic type of Atom:&#160; &#160;35(C ) which is CT type? Thank you!</p>]]></description>
			<author><![CDATA[dummy@example.com (Benjamin176)]]></author>
			<pubDate>Sat, 03 Aug 2024 10:06:36 +0000</pubDate>
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