From ALHINAI@FRCU.EUN.EG Sun Nov 21 06:28:28 1993 Received: from FRCU.EUN.EG for ALHINAI@FRCU.EUN.EG by www.ccl.net (8.6.1/930601.1506) id GAA19779; Sun, 21 Nov 1993 06:22:46 -0500 From: Received: from FRCU.EUN.EG by FRCU.EUN.EG (PMDF V4.2-11 #3805) id <01H5KU838HYO002984@FRCU.EUN.EG>; Sun, 21 Nov 1993 13:22:35 O Date: Sun, 21 Nov 1993 13:22:35 +0000 (O) Subject: SUM: LOOKING INTO OUTPUTS To: CHEMISTRY@ccl.net Message-id: <01H5KU83ADHE002984@FRCU.EUN.EG> X-VMS-To: IN%"CHEMISTRY@ccl.net" MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT Status: R Hello everybody About a month ago i sent a question about how to look into the outputs of GAMESS jobs _while_ they are running . I got alot of answers , if anybody is interested in the summery i will send it to him directly as the summery is quite long ( it includes some programs ). Ashraf Al-Hinai From lith!kestas@ucdavis.edu Sun Nov 21 12:28:32 1993 Received: from ucdavis.ucdavis.edu for lith!kestas@ucdavis.edu by www.ccl.net (8.6.1/930601.1506) id MAA20454; Sun, 21 Nov 1993 12:02:36 -0500 Received: from lith.UUCP by ucdavis.ucdavis.edu (4.1/UCD2.05) id AA00600; Sun, 21 Nov 93 08:55:05 PST Received: by lith.UUCP (smail2.5.3-coh) id AA04711; 21 Nov 93 08:49:39 PST (Sun) Subject: Automatic Analogue Proposal? To: chemistry@ccl.net From: Kestutis Sliupas X-Mailer: ELM [version 2.3 PL11] Message-Id: <9311210849.AA04709@lith.UUCP> Date: 21 Nov 93 08:49:38 PST (Sun) Status: R Hi: What programs are being used to suggest analogues of lead compounds for biological evaluation? I personally am aware of 'ANALOG' by Dr. M. Marsili, as described in a recent isssue of 'The Journal of Chemical Information and Computer Sciences', but I am sure there must be several more. What is their availability (ie. public domain, commercial), strengths and weaknesses, ease of use, and requirements for input/output formats? What is their general utility? Do they save time and money on synthesis? Do they do an adequate job on proposing sufficiently diverse analogues needed for a first-pass to explore the chemical and physical parameters needed for bio. activity, or are they an interesting excercise? Please reply via e-mail. I will summarise in a couple of weeks. -- Regards, Kestas Kestutis Sliupas x (510) 231-1540 (work voice) kestas%lith.UUCP@ucdavis.edu x (510) 231-1285 (work FAX) USA CA From mei@atlas.rc.m-kasei.co.jp Sun Nov 21 21:28:38 1993 Received: from relay2.UU.NET for mei@atlas.rc.m-kasei.co.jp by www.ccl.net (8.6.1/930601.1506) id VAA22113; Sun, 21 Nov 1993 21:11:22 -0500 Received: from spool.uu.net (via LOCALHOST) by relay2.UU.NET with SMTP (5.61/UUNET-internet-primary) id AA02153; Sun, 21 Nov 93 21:11:15 -0500 Received: from kddlab.UUCP by uucp6.uu.net with UUCP/RMAIL (queueing-rmail) id 210910.14747; Sun, 21 Nov 1993 21:09:10 EST Received: from kddfuji by kddlab.kddlabs.co.jp (5.61/6.2Junet) id AA19966; Mon, 22 Nov 93 11:01:50 +0900 Received: from kogwy.cc.keio.ac.jp by kddfuji.kddlabs.co.jp (5.65+1.6W/KDD-1.02MX) id AA13912; Mon, 22 Nov 93 11:01:38 JST Received: by kogwy.cc.keio.ac.jp (5.67+1.6W+comp-patch/2.8Wb) id AA14850; Mon, 22 Nov 93 11:01:31 JST Received: from atlas.rc.m-kasei.co.jp by mkcgwy.rc.m-kasei.co.jp (4.1/6.4J.6) id AA25294; Sat, 20 Nov 93 10:42:59 JST Received: by atlas.rc.m-kasei.co.jp (4.1/6.4J.6) id AA25717; Sat, 20 Nov 93 10:42:59 JST From: mei@atlas.rc.m-kasei.co.jp (Akinori MURAKAMI) Message-Id: <9311200142.AA25717@atlas.rc.m-kasei.co.jp> To: CHEMISTRY@ccl.net Cc: thmasson@ulb.ac.be (Masson Thierry), mercie@cumc.cornell.edu, mei@atlas.rc.m-kasei.co.jp Subject: Re: HONDO on SGI In-Reply-To: Your message of Fri, 19 Nov 93 10:59:58 +0100. <9311190959.AA25804@is1e.vub.ac.be> Date: Sat, 20 Nov 93 10:42:58 +0900 Status: R About HONDO7 and HONDO8 I feel same feeling as following message. I port it from IBM RS6000 to SGI, SUN, Fujitsu VP. For the test samples, we can get same number as quoted in manuals. So, if you do not care about high accuracy(greater than ten figure?) You may use REAL*8. I did not take note on the porting. Following are several my memory. For old IRIX 3.*, you should add rewind on namelist read. CI1 in HONDO8.3? can not compile in a single file. I split it and modify some part. If you need mashine dependent code, DATE and SECOND, I can send you. I should menstion I port HONDO for saveral WS(except DEC Aplpha,HP), "The IBM RS6k is faster than SGI or SUN for HONDO" >> From: thmasson@ulb.ac.be (Masson Thierry) >> Message-Id: <9311190959.AA25804@is1e.vub.ac.be> >> > There is an old version (7?) ported to the SGI and available through >> > QCPE. >> > >> > The newest version (8.4) combined with KGNGRAF and named Chem - Station >> > is available from M.Dupuis at IBM. It is suitable for several IBM >> > platform, but you can port the HONDO part into an SGI with some effort. >> > >> > I did it working in an INDIGO R4000 IRIX 4.0.5F. >> > >> > I also mailed M. Dupuis a summary of the changes to make the program >> > compatible with SGI. If necessary, I can ship you a copy of the note and >> > instruction to compile and load the program. >> > >> > Unfortunately, I am not very adept at using makefiles in UNIX so >> > the procedure is not automatic! >> > >> > gus mercier >> > mercie@cumc.cornell.edu >> > >> > >> >> These informations coulb be very usefull for the group. >> Thanks to send them to CHEMISTRY@ccl.net. >> >> I have a Hondo 8.1 source code and I look very quickly to it. >> >> The main problem I met is the fact that the source code 'int.f' uses REAL*16. >> SGI compiler doesn't support REAL*16. They are transformed in REAL*8. >> >> Do you get an idea about the impact of this approximation on the results ? >> Have you found a workaround ? Akinori MURAKMAI Mitsubishi Kasei Corporation