From chemistry-request@ccl.net Wed May 11 23:54:35 2005 Received: from yangtze.hku.hk (yangtze.hku.hk [147.8.148.244]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4C3sVfL018735 for ; Wed, 11 May 2005 23:54:33 -0400 Received: from yangtze.hku.hk (localhost.localdomain [127.0.0.1]) by yangtze.hku.hk (8.13.1/8.13.1) with ESMTP id j4C3ojEX028251; Thu, 12 May 2005 11:50:45 +0800 Received: from localhost (lhhu@localhost) by yangtze.hku.hk (8.13.1/8.13.1/Submit) with ESMTP id j4C3oi1s028248; Thu, 12 May 2005 11:50:44 +0800 Date: Thu, 12 May 2005 11:50:44 +0800 (HKT) From: lhhu/at/yangtze.hku.hk To: David Santos Carballal cc: chemistry/at/ccl.net Subject: Re: CCL:Tinker input file 2 In-Reply-To: Message-ID: References: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed X-Spam-Status: No, score=0.2 required=5.0 tests=NO_REAL_NAME autolearn=no version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Dear David, Thank you very much for your reply. Actually I tried the way you told me before. I think the most trouble thing is that I have to assign those atomic force field types manually. Is there any automatic way to do this? I am wondering if the molecules are really big, how it can be done in this way? It is really time consuming. Best wishes, Holly On Wed, 11 May 2005, David Santos Carballal wrote: > I forgot: > You would find the pdbxyz.exe in the bin directory of TINKER, if you run > it from Windows > > David Santos Carballal > > On Wed, 11 May 2005 lhhu/at/yangtze.hku.hk wrote: > >> >> Dear all CCLers, >> >> I would like to use free TINKER to calculated molecular dynamics. But the >> input file of tinker seems difficult to generate because the int or xyz >> file need to be assigned force field atom type first. Can anyone tell me >> about the most convenient way to generate the input xyz or int file? Is >> there any free program I can use? >> >> Thank you very much, >> >> Holly >> >> >> -= This is automatically added to each message by the mailing script =- >> To send e-mail to subscribers of CCL put the string CCL: on your Subject: line >> and send your message to: CHEMISTRY/at/ccl.net >> >> Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST/at/ccl.net >> HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs >> >> If your is mail bouncing from ccl.net domain due to spam filters, please >> use the Web based form from CCL Home Page >> -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ >> >> >> >> >> >