From owner-chemistry@ccl.net Sun Aug 17 19:11:00 2014 From: "Ahmad.Ziaee Ahmad.Ziaee(0)ul.ie" To: CCL Subject: CCL: Re. CCL: Need Help Message-Id: <-50406-140817160946-967-+G17+ZTOerjw98neZGvWXA|a|server.ccl.net> X-Original-From: "Ahmad.Ziaee" Content-Language: en-US Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Sun, 17 Aug 2014 20:09:38 +0000 MIME-Version: 1.0 Sent to CCL by: "Ahmad.Ziaee" [Ahmad.Ziaee---ul.ie] Hi Richard, Why don't you use Avogadro. It is free and suitable for opening .pdb files. You can easily edit your file there. Regards, Ahmad -----Original Message----- > From: owner-chemistry+ahmad.ziaee==ul.ie .. ccl.net [mailto:owner-chemistry+ahmad.ziaee==ul.ie .. ccl.net] On Behalf Of Sergio Manzetti sergio.manzetti]-[outlook.com Sent: 15 August 2014 20:35 To: Ahmad.Ziaee Subject: CCL: Re. CCL: Need Help Sent to CCL by: "Sergio Manzetti" [sergio.manzetti|outlook.com] Yes, Swiss PDB VIewer: http://spdbv.vital-it.ch/ > From: owner-chemistry,ccl.net > To: sergio.manzetti,gmx.com > Subject: CCL: Need help > Date: Fri, 15 Aug 2014 10:48:08 -0400 > > > Sent to CCL by: "Richard Wood" [richard.wood{}purduecal.edu] Hi all, > > Does anybody know of a free software tool that will allow the user to open a protein structure and place a small molecule (i.e., a ligand) anywhere the user wants it to be and then save the resulting structure for further calculations? > > I ask this because I am working with a ligand-protein system and I was trying to doc the ligand but it would not go where it was predicted to bind. I was trying to reproduce the work of others, but their protein was deemed "proprietary" but their institution and so I was using a different protein structure to start with. > > Richardhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Sun Aug 17 19:59:00 2014 From: "John McKelvey jmmckel===gmail.com" To: CCL Subject: CCL: OPENMPI 1.6.2 windows-7 PRO Message-Id: <-50407-140817192129-1508-h6P+rXqnKPKWX/+o5pWWbA=-=server.ccl.net> X-Original-From: John McKelvey Content-Type: multipart/alternative; boundary=089e0149cc86fe7ec80500db820b Date: Sun, 17 Aug 2014 19:21:19 -0400 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel%a%gmail.com] --089e0149cc86fe7ec80500db820b Content-Type: text/plain; charset=UTF-8 Hello, If someone has experience with OPENMPI-1.6.2 on W7-PRO could you contact me off-line? Many thanks, John -- John McKelvey 10819 Middleford Pl Ft Wayne, IN 46818 260-489-2160 jmmckel###gmail.com --089e0149cc86fe7ec80500db820b Content-Type: text/html; charset=UTF-8
Hello,

If someone has experience with OPENMPI-1.6.2 on W7-PRO could you contact me off-line?

Many thanks,

John


--
John McKelvey
10819 Middleford Pl
Ft Wayne, IN 46818
260-489-2160
jmmckel###gmail.com
--089e0149cc86fe7ec80500db820b--