From chemistry-request@server.ccl.net Sun Jul 18 07:16:36 1999 Received: from tigris.klte.hu (tigris.klte.hu [193.6.138.33]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA19383 for ; Sun, 18 Jul 1999 07:16:34 -0400 Message-Id: <199907181116.HAA19383@server.ccl.net> Received: from anti02 (193.6.134.181) by tigris.klte.hu (MX V5.1 VAX) with SMTP for ; Sun, 18 Jul 1999 13:06:37 +0200 Comments: Authenticated sender is From: "Tamas Gunda" To: chemistry@ccl.net Date: Sun, 18 Jul 1999 13:10:29 +1 MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7BIT Subject: calculation of coordinates Priority: normal X-mailer: Pegasus Mail for Windows (v2.42a) Dear Netters, I have a problem in calculating of the position of a newly added atom, defined by three other ones. I tried to figure out the necessary math, but something somewhere always went wrong.... Propably it is not difficult for those good in geometry. So the problem in their language: There are three points in the Cartesian space, A(xyz), B(xyx) and C(xyz). I want to add a new point D and calculate its x,y,z coordinates, when it is defined by: the D-B distance the DBA angle and the DBC angle. My head is already full with rotating planes etc, but I always get to a too complicated solution. Maybe somebody has a good & short recipe for calculating D(xyz). best regards Tamas E. Gunda ************************************************************************ Dr Tamas E. Gunda phone: (+36-52) 316666-2479 Research Group of Antibiotics fax : (+36-52) 512914 L. Kossuth University e-mail: tamasgunda@tigris.klte.hu POBox 36 http://dragon.klte.hu/~gundat H-4010 Debrecen Hungary ************************************************************************ From chemistry-request@server.ccl.net Sun Jul 18 01:26:17 1999 Received: from mail.rdc1.sdca.home.com (imail@ha1.rdc1.sdca.home.com [24.0.3.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id BAA09802 for ; Sun, 18 Jul 1999 01:26:12 -0400 Received: from computer ([24.0.178.63]) by mail.rdc1.sdca.home.com (InterMail v4.01.01.00 201-229-111) with SMTP id <19990718051833.JLHJ17489.mail.rdc1.sdca.home.com@computer>; Sat, 17 Jul 1999 22:18:33 -0700 Message-ID: <016901bed0dd$305095d0$3fb20018@vista1.sdca.home.com> From: "Bradley A. Smith" To: "Fdo Danilo Gonzalez Nilo" Cc: References: Subject: Re: CCL:Compile OMNISOL in linux Date: Sat, 17 Jul 1999 22:20:02 -0700 MIME-Version: 1.0 Content-Type: multipart/mixed; boundary="----=_NextPart_000_0166_01BED0A2.83BACF50" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 5.00.2314.1300 X-MimeOLE: Produced By Microsoft MimeOLE V5.00.2314.1300 This is a multi-part message in MIME format. ------=_NextPart_000_0166_01BED0A2.83BACF50 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit I found it easier to create a make file for another machine type and modify the make file for Linux. I have included a make file which works for RedHat 5.2. It should work for RedHat 6.0 as well. Note the machine dependent files used are the iris versions. Using the iris version may not work on some systems. The executable created ran all tests sucessfully. Bradley ----- Original Message ----- From: Fdo Danilo Gonzalez Nilo To: CHEMISTRY@www.ccl.net Sent: Friday, July 16, 1999 6:57 AM Subject: CCL:Compile OMNISOL in linux > > Hi all! > > Did anyone compile omnisol1.0.1 in linux 6.0(RedHat) successfully?, > and how to modify omnisol.compile? > > Thanks a lot! > > Danilo/// > > ************************************************************************* > Danilo Gonzalez N. > University of Santiago de Chile > Faculty of Chemistry and Biology, Computational Chemistry Lab. > Casilla 40, Correo 33, Santiago, Chile Fono: (562) 681 1542 Anexo:799 > E-mail : fgonzale@lauca.usach.cl Fax : (562) 681 2108 > URL : http://quimbio.usach.cl/~danilo/ Fax-Wave: 530-327-8534 > ************************************************************************** > > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > ------=_NextPart_000_0166_01BED0A2.83BACF50 Content-Type: application/octet-stream; name="Makefile" Content-Transfer-Encoding: quoted-printable Content-Disposition: attachment; filename="Makefile" # This Makefile is created by the omnisol.compile script.=0A= # By issuing the command make from the top directory of the =0A= # OMNISOL distribution package, the target file omnisol will =0A= # be created. The make file has advantages over the standard=0A= # C-shell script way to compile the package in that it can be=0A= # automatically updated without recompiling the entire package.=0A= # See a text on the make command for further details.=0A= machdir =3Dmach/=0A= incdir =3Dinclude/=0A= newdir =3Dsrc/=0A= objdir =3Dobj/=0A= F77 =3Dg77 -c -Iinclude -O -o=0A= F77o =3Dg77 -c -Iinclude -O -o=0A= CC =3D cc -o =0A= LD =3Dg77 -o=0A= inc=3D${incdir}/FFILES.i \=0A= ${incdir}/PARAM.i \=0A= ${incdir}/PARAMS.i \=0A= ${incdir}/SIZES.i \=0A= ${incdir}/SIZES2.i \=0A= ${incdir}/SIZESc.i \=0A= =0A= =0A= src=3D${machdir}datesv.f \=0A= ${machdir}porcpu.f \=0A= ${newdir}capcnv.f \=0A= ${newdir}cdscal.f \=0A= ${newdir}dbrnpl.f \=0A= ${newdir}dareal.f \=0A= ${newdir}echowd.f \=0A= ${newdir}findkw.f \=0A= ${newdir}findky.f \=0A= ${newdir}getgeo.f \=0A= ${newdir}geout.f \=0A= ${newdir}gmetry.f \=0A= ${newdir}header.f \=0A= ${newdir}intcar.f \=0A= ${newdir}keyflg.f \=0A= ${newdir}kfinit.f \=0A= ${newdir}kwnono.f \=0A= ${newdir}loadin.f \=0A= ${newdir}loadsp.f \=0A= ${newdir}main.f \=0A= ${newdir}omnisol.f \=0A= ${newdir}osm5sp.f \=0A= ${newdir}prarea.f \=0A= ${newdir}readch.f \=0A= ${newdir}readif.f \=0A= ${newdir}reads.f \=0A= ${newdir}sasado.f \=0A= ${newdir}sasard.f \=0A= ${newdir}satbat.f \=0A= ${newdir}scopy.f \=0A= ${newdir}sm5rhb.f \=0A= ${newdir}smx1.f \=0A= ${newdir}tpchk.f \=0A= ${newdir}vecprt.f \=0A= ${newdir}writes.f \=0A= ${newdir}wrtkey.f =0A= =0A= =0A= obj=3D${objdir}datesv.o \=0A= ${objdir}porcpu.o \=0A= ${objdir}capcnv.o \=0A= ${objdir}cdscal.o \=0A= ${objdir}dbrnpl.o \=0A= ${objdir}dareal.o \=0A= ${objdir}echowd.o \=0A= ${objdir}findkw.o \=0A= ${objdir}findky.o \=0A= ${objdir}getgeo.o \=0A= ${objdir}geout.o \=0A= ${objdir}gmetry.o \=0A= ${objdir}header.o \=0A= ${objdir}intcar.o \=0A= ${objdir}keyflg.o \=0A= ${objdir}kfinit.o \=0A= ${objdir}kwnono.o \=0A= ${objdir}loadin.o \=0A= ${objdir}loadsp.o \=0A= ${objdir}main.o \=0A= ${objdir}omnisol.o \=0A= ${objdir}osm5sp.o \=0A= ${objdir}prarea.o \=0A= ${objdir}readch.o \=0A= ${objdir}readif.o \=0A= ${objdir}reads.o \=0A= ${objdir}sasado.o \=0A= ${objdir}sasard.o \=0A= ${objdir}satbat.o \=0A= ${objdir}scopy.o \=0A= ${objdir}sm5rhb.o \=0A= ${objdir}smx1.o \=0A= ${objdir}tpchk.o \=0A= ${objdir}vecprt.o \=0A= ${objdir}writes.o \=0A= ${objdir}wrtkey.o =0A= =0A= =0A= all: prepare omnisol.exe=0A= =0A= =0A= omnisol.exe : $(obj)=0A= $(LD) omnisol $(obj)=0A= =0A= =0A= ${objdir}datesv.o : ${machdir}datesv.f =0A= $(F77) ${objdir}datesv.o ${machdir}datesv.f=0A= ${objdir}porcpu.o : ${machdir}porcpu.f =0A= $(F77) ${objdir}porcpu.o ${machdir}porcpu.f=0A= ${objdir}capcnv.o : ${newdir}capcnv.f =0A= $(F77) ${objdir}capcnv.o ${newdir}capcnv.f=0A= ${objdir}cdscal.o : ${newdir}cdscal.f =0A= $(F77) ${objdir}cdscal.o ${newdir}cdscal.f=0A= ${objdir}dareal.o : ${newdir}dareal.f =0A= $(F77) ${objdir}dareal.o ${newdir}dareal.f=0A= ${objdir}dbrnpl.o : ${newdir}dbrnpl.f =0A= $(F77) ${objdir}dbrnpl.o ${newdir}dbrnpl.f=0A= ${objdir}echowd.o : ${newdir}echowd.f =0A= $(F77) ${objdir}echowd.o ${newdir}echowd.f=0A= ${objdir}findkw.o : ${newdir}findkw.f =0A= $(F77) ${objdir}findkw.o ${newdir}findkw.f=0A= ${objdir}findky.o : ${newdir}findky.f =0A= $(F77) ${objdir}findky.o ${newdir}findky.f=0A= ${objdir}getgeo.o : ${newdir}getgeo.f =0A= $(F77) ${objdir}getgeo.o ${newdir}getgeo.f=0A= ${objdir}geout.o : ${newdir}geout.f =0A= $(F77) ${objdir}geout.o ${newdir}geout.f=0A= ${objdir}gmetry.o : ${newdir}gmetry.f =0A= $(F77) ${objdir}gmetry.o ${newdir}gmetry.f=0A= ${objdir}header.o : ${newdir}header.f =0A= $(F77) ${objdir}header.o ${newdir}header.f=0A= ${objdir}intcar.o : ${newdir}intcar.f =0A= $(F77) ${objdir}intcar.o ${newdir}intcar.f=0A= ${objdir}keyflg.o : ${newdir}keyflg.f =0A= $(F77) ${objdir}keyflg.o ${newdir}keyflg.f=0A= ${objdir}kfinit.o : ${newdir}kfinit.f =0A= $(F77) ${objdir}kfinit.o ${newdir}kfinit.f=0A= ${objdir}kwnono.o : ${newdir}kwnono.f =0A= $(F77) ${objdir}kwnono.o ${newdir}kwnono.f=0A= ${objdir}loadin.o : ${newdir}loadin.f =0A= $(F77) ${objdir}loadin.o ${newdir}loadin.f=0A= ${objdir}loadsp.o : ${newdir}loadsp.f =0A= $(F77) ${objdir}loadsp.o ${newdir}loadsp.f=0A= ${objdir}main.o : ${newdir}main.f =0A= $(F77) ${objdir}main.o ${newdir}main.f=0A= ${objdir}omnisol.o : ${newdir}omnisol.f =0A= $(F77) ${objdir}omnisol.o ${newdir}omnisol.f=0A= ${objdir}osm5sp.o : ${newdir}osm5sp.f =0A= $(F77) ${objdir}osm5sp.o ${newdir}osm5sp.f=0A= ${objdir}prarea.o : ${newdir}prarea.f =0A= $(F77) ${objdir}prarea.o ${newdir}prarea.f=0A= ${objdir}readch.o : ${newdir}readch.f =0A= $(F77) ${objdir}readch.o ${newdir}readch.f=0A= ${objdir}readif.o : ${newdir}readif.f =0A= $(F77) ${objdir}readif.o ${newdir}readif.f=0A= ${objdir}reads.o : ${newdir}reads.f =0A= $(F77) ${objdir}reads.o ${newdir}reads.f=0A= ${objdir}sasado.o : ${newdir}sasado.f =0A= $(F77) ${objdir}sasado.o ${newdir}sasado.f=0A= ${objdir}sasard.o : ${newdir}sasard.f =0A= $(F77) ${objdir}sasard.o ${newdir}sasard.f=0A= ${objdir}satbat.o : ${newdir}satbat.f =0A= $(F77) ${objdir}satbat.o ${newdir}satbat.f=0A= ${objdir}scopy.o : ${newdir}scopy.f =0A= $(F77) ${objdir}scopy.o ${newdir}scopy.f=0A= ${objdir}sm5rhb.o : ${newdir}sm5rhb.f =0A= $(F77) ${objdir}sm5rhb.o ${newdir}sm5rhb.f=0A= ${objdir}smx1.o : ${newdir}smx1.f =0A= $(F77) ${objdir}smx1.o ${newdir}smx1.f=0A= ${objdir}tpchk.o : ${newdir}tpchk.f =0A= $(F77) ${objdir}tpchk.o ${newdir}tpchk.f=0A= ${objdir}vecprt.o : ${newdir}vecprt.f =0A= $(F77) ${objdir}vecprt.o ${newdir}vecprt.f=0A= ${objdir}writes.o : ${newdir}writes.f =0A= $(F77) ${objdir}writes.o ${newdir}writes.f=0A= ${objdir}wrtkey.o : ${newdir}wrtkey.f =0A= $(F77) ${objdir}wrtkey.o ${newdir}wrtkey.f=0A= =0A= =0A= prepare:=0A= cd mach;\=0A= /bin/cp datesv.iris datesv.f;\=0A= /bin/cp porcpu.iris porcpu.f=0A= ------=_NextPart_000_0166_01BED0A2.83BACF50-- From chemistry-request@server.ccl.net Sun Jul 18 09:22:00 1999 Received: from outland.cyberwar.com (root@outland.cyberwar.com [206.88.128.42]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA26059 for ; Sun, 18 Jul 1999 09:21:59 -0400 Received: from cyberwar.com (nathan@ppp04-02.cyberwar.com [206.88.129.87]) by outland.cyberwar.com (8.9.3/8.9.3) with ESMTP id JAA15524 for ; Sun, 18 Jul 1999 09:14:16 -0400 (EDT) Sender: nathan@cyberwar.com Message-ID: <3791D343.610FEAD9@cyberwar.com> Date: Sun, 18 Jul 1999 09:14:43 -0400 From: Nathan Stevens X-Mailer: Mozilla 4.51 [en] (X11; I; Linux 2.2.7 i586) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: ChemConsole v-0.4 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit You can now find version 0.4 of ChemConsole and the server component, CCServer, at: http://www.ccl.net/cca/software/SOURCES/JAVA/ChemConsole/ChemConsole-0.4/ This release fixes some bugs, adds some utilities and minor design changes to the source code. From chemistry-request@server.ccl.net Sun Jul 18 20:42:19 1999 Received: from deews1.dent.okayama-u.ac.jp (deews1.dent.okayama-u.ac.jp [150.46.202.36]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id UAA13302 for ; Sun, 18 Jul 1999 20:42:18 -0400 Received: from [150.46.162.70] ([150.46.162.70]) by deews1.dent.okayama-u.ac.jp (8.9.2/3.7Wpl2-oucc-1.0) with SMTP id JAA00678 for ; Mon, 19 Jul 1999 09:34:36 +0900 (JST) Message-Id: <199907190034.JAA00678@deews1.dent.okayama-u.ac.jp> Date: Mon, 19 Jul 1999 09:40:37 +0900 To: CHEMISTRY@server.ccl.net From: ep7@dent.okayama-u.ac.jp (Masamura) X-Sender: ep7@dent.okayama-u.ac.jp (Unverified) Subject: Ion-water clusters MIME-Version: 1.0 Content-Type: text/plain; charset=iso-2022-jp X-Mailer: Eudora-J(1.3.8.5-J13) Dear Sir: Please teach me the recent literatures and reviews of ion-water clusters. Thank you. *********************************** M. Masamura Department of Preventive Dentistry Okayama University Dental School Shikata-cho 2-5-1, Okayama, 700-8525 Japan ***********************************