From owner-chemistry@ccl.net Thu Dec 25 13:18:01 2008 From: "Amir Taghavi amirtaghavi|,|khayam.ut.ac.ir" To: CCL Subject: CCL: Keywords Required for NPT job in Tinker 4.2 Message-Id: <-38360-081225074818-24768-60meXA8KrFtopv+3HWiCbw]-[server.ccl.net> X-Original-From: "Amir Taghavi" Date: Thu, 25 Dec 2008 07:48:14 -0500 Sent to CCL by: "Amir Taghavi" [amirtaghavi|a|khayam.ut.ac.ir] Greetings, I want to work in NPT ensemble in molecular dynamics in Tinker software version 4.2, which keywords I have to use in my keyfile? If anyone is familiar with Tinker package. plese Send me a mail, I have many questions for a molecular dynamic run in tinker Best Regards From owner-chemistry@ccl.net Thu Dec 25 13:53:01 2008 From: "Amir Taghavi amirtaghavi/./khayam.ut.ac.ir" To: CCL Subject: CCL: Keywords Required for NPT job in Tinker 4.2 Message-Id: <-38361-081225075232-25249-Tstdanudpsw4nN3dfAn4kw ~ server.ccl.net> X-Original-From: "Amir Taghavi" Date: Thu, 25 Dec 2008 07:52:28 -0500 Sent to CCL by: "Amir Taghavi" [amirtaghavi^khayam.ut.ac.ir] Greetings, I want to work in NPT ensemble in molecular dynamics in Tinker software version 4.2, which keywords I have to use in my keyfile? If anyone is familiar with Tinker package. plese Send me a mail, I have many questions for a molecular dynamic run in tinker Best Regards From owner-chemistry@ccl.net Thu Dec 25 14:32:00 2008 From: "Amir Taghavi AmirTaghavi(a)khayam.ut.ac.ir" To: CCL Subject: CCL: Keywords Required for NPT job in Tinker 4.2 Message-Id: <-38362-081225085735-31193-4rueGL44kDMmBcaj4lb2XA*server.ccl.net> X-Original-From: "Amir Taghavi" Content-Type: multipart/alternative; boundary="_1225-1639-01-PART-BREAK" Date: Thu, 25 Dec 2008 16:39:01 +0330 MIME-Version: 1.0 Sent to CCL by: "Amir Taghavi" [AmirTaghavi _ khayam.ut.ac.ir] --_1225-1639-01-PART-BREAK Content-Type: text/plain; charset=us-ascii Greetings, I want to work in NPT ensemble in molecular dynamics in Tinker software version 4.2, which keywords I have to use in my keyfile? If anyone is familiar with Tinker package. plese Send me a mail, I have many questions for a molecular dynamic run in tinker Best Regards --_1225-1639-01-PART-BREAK Content-Type: text/html; charset=us-ascii

 Greetings,
I want to work in NPT ensemble in molecular dynamics in Tinker software version 4.2, which keywords I have to use in my keyfile?
If anyone is familiar with Tinker package. plese Send me a mail, I have many questions for a molecular dynamic run in tinker
Best Regards
 --_1225-1639-01-PART-BREAK-- From owner-chemistry@ccl.net Thu Dec 25 15:03:01 2008 From: "Amir Taghavi amirtaghavi=khayam.ut.ac.ir" To: CCL Subject: CCL: Which Keywords are required for an NPT molecular dynamic run in Tinker Message-Id: <-38363-081225102911-8374-zLrP9BhtLs7d5nt59tzycA{}server.ccl.net> X-Original-From: "Amir Taghavi" Date: Thu, 25 Dec 2008 10:29:07 -0500 Sent to CCL by: "Amir Taghavi" [amirtaghavi+*+khayam.ut.ac.ir] Greetings, For keeping a Constant pressure in a molecular dynamic run in Tinker 4.2 package,which keywords are required and have to be added to keyfile? If anyone who is familiar with Tinker and molecular dynamic run in it. please send me a mail,I have many questions about it Best Regards Amir T, EmailAddress: amirtaghavi**khayam.ut.ac.ir