From owner-chemistry*- at -*ccl.net Sun Apr 22 16:11:00 2012 From: "Daniele Dondi kaliumster+/-gmail.com" To: CCL Subject: CCL: paricular optimization Message-Id: <-46755-120422123902-28445-2hQZ+RF71l3bthYGcDRFJA^_^server.ccl.net> X-Original-From: "Daniele Dondi" Date: Sun, 22 Apr 2012 12:39:00 -0400 Sent to CCL by: "Daniele Dondi" [kaliumster:gmail.com] Did you tried by 'freezing' coordinates? I mean, with the opt=modredundant command (and the list of frozen coordinates at the end of the output). > "Faina faina.dubnikov/a\mail.huji.ac.il" wrote: > > Sent to CCL by: "Faina" [faina.dubnikov.:.mail.huji.ac.il] > This is a multi-part message in MIME format. > > ------=_NextPart_000_0401_01CD1E30.9B3EA590 > Content-Type: text/plain; > charset="windows-1255" > Content-Transfer-Encoding: quoted-printable > > Dear CCL subscribers > > =20 > > I want to do particular optimization in system, which contains four = > molecules. I should optimize one from them with exactly saved = > orientation (distances and angles) relative three other parts of this = > system.=20 > > I succeed to save orientation relative the molecule via which my = > optimized molecule is defined. However, its orientation relative other = > two parts of the system changes.=20 > > Is there some possibility to dissolve this problem? > > =20 > > Thanks in advance > > =20 > > Faina > > ------=_NextPart_000_0401_01CD1E30.9B3EA590 > Content-Type: text/html; > charset="windows-1255" > Content-Transfer-Encoding: quoted-printable > > > > http-equiv=3DContent-Type> > > > > >

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face=3D"Times New Roman">Dear CCL subscribers

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prefix =3D o ns =3D=20 > "urn:schemas-microsoft-com:office:office" /> face=3D"Times New Roman">

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face=3D"Times New Roman">I want to do particular optimization in system, = > which=20 > contains four molecules. I should optimize one from them with exactly = > saved=20 > orientation (distances and angles) relative three other parts of this = > system.=20 >

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face=3D"Times New Roman">I succeed to save orientation relative the = > molecule via=20 > which my optimized molecule is defined. However, its orientation = > relative other=20 > two parts of the system changes.

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face=3D"Times New Roman"> yes"> Is there=20 > some possibility to dissolve this problem?

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face=3D"Times New Roman">

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face=3D"Times New Roman">Thanks in advance

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face=3D"Times New Roman">

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face=3D"Times New Roman">Faina

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