From owner-chemistry@ccl.net Tue Feb 27 01:47:00 2018 From: "David Shobe shobedavid]=[gmail.com" To: CCL Subject: CCL: Molekel bond distance cutoff Message-Id: <-53209-180227014501-5622-3kg3Lp2BqSr4ZpByN4Vbjg ~~ server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="001a1134f8eeed84eb05662bf66d" Date: Tue, 27 Feb 2018 00:44:55 -0600 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid^^^gmail.com] --001a1134f8eeed84eb05662bf66d Content-Type: text/plain; charset="UTF-8" How does one change the bond distance cutoff (the maximum distance at which a pair of atoms is considered to be bonded) in Molekel? I keep getting structures that appear disconnected because a typical C-C bond is too long for Molekel to register it as a bond. --David Shobe --001a1134f8eeed84eb05662bf66d Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
How does one change the bond distance cutoff (the maximum = distance at which a pair of atoms is considered to be bonded) in Molekel?= =C2=A0 I keep getting structures that appear disconnected because a typical= C-C bond is too long for Molekel to register it as a bond.=C2=A0

<= /div>
--David Shobe

--001a1134f8eeed84eb05662bf66d-- From owner-chemistry@ccl.net Tue Feb 27 12:20:01 2018 From: "John McKelvey jmmckel _ gmail.com" To: CCL Subject: CCL: MAXIMA/MACSYMA Message-Id: <-53210-180227111018-20946-bvUGZXQ54wNX6W7bCBH09w%server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary="001a1144baae8a3053056633dcb9" Date: Tue, 27 Feb 2018 10:10:12 -0600 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel(!)gmail.com] --001a1144baae8a3053056633dcb9 Content-Type: text/plain; charset="UTF-8" Folks, I'm trying to try MAXIMA(sourceforge) on a problem for which I worked out by hand the algebra for in grad school a long time ago. Hoping to do the same with MAXIMA. I downloaded 64 bit Maxima 5.41.0a and "installed" on W10Pro and initiated with the results below. Would be happy to deal with this off-line if anyone can help.. I know I'm at ground-0 on this. John :################ Maxima 5.41.0a_dirty http://maxima.sourceforge.net using Lisp CLISP 2.49 (2010-07-07) Distributed under the GNU Public License. See the file COPYING. Dedicated to the memory of William Schelter. The function bug_report() provides bug reporting information. loadfile: failed to load C:\MAXIMA~1.0A\share\maxima\5.41.0a_dirty\share\maxima-init.lisp -- an error. To debug this try: debugmode(true); Maxima encountered a Lisp error: THROW: there is no CATCHer for tag MACSYMA-QUIT ############## -- John McKelvey 545 Legacy Pointe Dr O'Fallon, MO 63376 636-294-5203 jmmckel^^gmail.com Virus-free. www.avast.com <#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2> --001a1144baae8a3053056633dcb9 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Folks,

I'm trying to try= MAXIMA(sourceforge) on a problem for which I worked=20 =C2=A0out=C2=A0by hand the=C2= =A0algebra for in grad school a long time ago.=C2=A0 Hoping to do the same = with MAXIMA.=C2=A0 I downloaded 64 bit Maxima 5.41.0a and "installed&q= uot; on W10Pro and initiated with the results below.

Would be happy to deal with this off-line if anyone can help..=C2=A0 I k= now I'm at ground-0 on this.

John=C2=A0
<= div>


:################
Maxima 5.41.0a_dirty http://max= ima.sourceforge.net

using Lisp CLISP 2.49 (201= 0-07-07)

Distributed under the GNU Public License.= See the file COPYING.

Dedicated to the memory of = William Schelter.

The function bug_report() provid= es bug reporting information.

loadfile: failed to = load C:\MAXIMA~1.0A\share\maxima\5.41.0a_dirty\share\maxima-init.lisp
=

=C2=A0-- an error. To debug this try: debugmode(true);<= /div>

Maxima encountered a Lisp error:


THROW: there is no CATCHer for tag MACSYMA-QUIT
##############

--
John McKelvey
545 Legacy= Pointe Dr
O'Fallon, MO 63376
636-294-5203
jmmckel^^gmail.com

3D"" Virus-free. www.avast.com
--001a1144baae8a3053056633dcb9-- From owner-chemistry@ccl.net Tue Feb 27 13:27:01 2018 From: "Laidig, Bill laidig.wd,+,pg.com" To: CCL Subject: CCL: MAXIMA/MACSYMA Message-Id: <-53211-180227132515-13948-zDlhMGIWwsZYukEW8qS/4Q{}server.ccl.net> X-Original-From: "Laidig, Bill" Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_CY1PR01MB1373FE7759612092E85D6C1D91C00CY1PR01MB1373prod_" Date: Tue, 27 Feb 2018 18:25:05 +0000 MIME-Version: 1.0 Sent to CCL by: "Laidig, Bill" [laidig.wd_+_pg.com] --_000_CY1PR01MB1373FE7759612092E85D6C1D91C00CY1PR01MB1373prod_ Content-Type: text/plain; charset="utf-8" Content-Transfer-Encoding: base64 SGkgSm9obiwNCg0KVGhpcyBkb2VzbuKAmXQgYW5zd2VyIHlvdXIgcXVlc3Rpb24gZGlyZWN0bHks IGJ1dCBnaXZlcyBhIGFsdGVybmF0aXZlIHRvIE1BWElNQS4gIFRoZSBsaW5rIGJlbG93IGlzIGEg cmVhbCBuaWNlIG9ubGluZSBzeW1ib2xpYyBlcXVhdGlvbiBzb2x2ZXIuICBJIGhhdmUgdXNlZCBp dCBhbmQgaXTigJlzIGVhc3kgYW5kIGZhc3QuDQoNCmh0dHBzOi8vd3d3LnN5bWJvbGFiLmNvbS9z 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