From chemistry-request |-at-| ccl.net Mon Nov 29 23:22:11 2004 Received: from web15409.mail.cnb.yahoo.com (web15409.mail.cnb.yahoo.com [202.43.216.212]) by server.ccl.net (8.12.8/8.12.8) with SMTP id iAU4LvX8009064 for ; Mon, 29 Nov 2004 23:21:59 -0500 Message-ID: <20041130043639.79208.qmail.-at-.web15409.mail.cnb.yahoo.com> Received: from [210.22.79.130] by web15409.mail.cnb.yahoo.com via HTTP; Tue, 30 Nov 2004 12:36:39 CST Date: Tue, 30 Nov 2004 12:36:39 +0800 (CST) From: Jinsong Zhao Subject: CCL: problem of conversion from mopout to mol2 To: CCL Dear all, I have encountered some difficult to convert a molecular structure from mopac outfile to sybyl mol2. It's dimethyl phenyl phosphate. There is O=P double bond. Firstly, this molecule in sketched in sybyl. Then it was converted to mopcrt format for Mopac calculation. Finally, the Mopac outfile is convert to sybyl mol2 format. Now, the type of O=P is changed, and it's not the one I hope to obtain. Attached are the original mol2 file sketched in sybyl (sybyl.mol2) and the final mol2 file (mopac.mol2) converted from Mopac outfile. Thank you very much for any suggestion. Best wishes, Jinsong ===== (Mr.) Jinsong Zhao Ph.D. Candidate School of the Environment Nanjing University No.22 Hankou Road, Najing 210093 P.R. China E-mail: zh_jinsong.-at-.yahoo.com.cn