From owner-chemistry@ccl.net Sun May 18 01:59:00 2008 From: "pebblepeddle^^gmail.com" To: CCL Subject: CCL: Problems with NBO analysis of intramolecular hydrogen bonds Message-Id: <-36991-080516025735-2865-5GfBVh90R7Kp1Jnp6O+CIA[a]server.ccl.net> X-Original-From: pebblepeddle/a\gmail.com Content-Type: multipart/alternative; boundary="----=_Part_9738_23867460.1210917595440" Date: Fri, 16 May 2008 13:59:54 +0800 MIME-Version: 1.0 Sent to CCL by: pebblepeddle:gmail.com ------=_Part_9738_23867460.1210917595440 Content-Type: text/plain; charset=GB2312 Content-Transfer-Encoding: base64 Content-Disposition: inline SGVyZSBpcyBhIHR5cGljYWwgcGFwZXIgIkNvZXhpc3RlbmNlIG9mIERpaHlkcm9nZW4sIEJsdWUt IGFuZCBSZWQtU2hpZnRpbmcKSHlkcm9nZW4gQm9uZHMgaW4gYW4gVWx0cmFzbWFsbCBTeXN0ZW06 IFZhbGluZSIgQ2hlbVBoeXNDaGVtLCAyMDA2LCA3LApwYWdlODI4IKhDIDgzMCB0aGF0IG1heSBi ZSBoZWxwZnVsIGZvciB5b3UgYWxsLgpJbiB0aGUgcGFwZXIsIHRoZSBhdXRob3JzIHV0aWxpemUg dmFyaW91cyB0aGVvcmV0aWNhbCBtZXRob2RzIHRvIGFuYWx5emUgdGhlCkgtYm9uZCBpbmNsdWRp bmcgZGlzdGFuY2UgY3JpdGVyaWEsIElSIHNoaWZ0LCBBSU0gYW5hbHlzaXMgYW5kIE5CTyBhbmFs eXNpcy4KSG9wZSB0aGlzIHdpbGwgYmUgdXNlZnVsLgoKQmVzdCByZWdhcmRzCgp5b3VycwpMaSBX YW5nCgoKCjIwMDgvNS8xNSBqYWNxdWllIGNhd3RocmF5IGphY3F1ZWxpbmUuY2F3dGhyYXldXlth ZGVsYWlkZS5lZHUuYXUgPApvd25lci1jaGVtaXN0cnlAY2NsLm5ldD46Cgo+Cj4gU2VudCB0byBD Q0wgYnk6ICJqYWNxdWllICBjYXd0aHJheSIgW2phY3F1ZWxpbmUuY2F3dGhyYXleXl5hZGVsYWlk ZS5lZHUuYXUKPiBdCj4gSGkgZXZlcnlvbmUuCj4KPiBJJ3ZlIGJlZW4gaW52ZXN0aWdhdGluZyBh IHNlcmllcyBvZiBtb2xlY3VsZXMgd2l0aCBzdHJvbmcgaW50cmFtb2xlY3VsYXIKPiBoeWRyb2dl biBib25kcyB1c2luZyBOQk8uICBJbiB0aGUgTkJPIG91dHB1dCBmb3IgbWFueSBvZiB0aGUgbW9s ZWN1bGVzLCB0aGUKPiBIIGluIHRoZSBPLUgtLU8gZnJhZ21lbnQgaXMgdHJlYXRlZCBhcyBhbm90 aGVyIHVuaXQgYW5kIHRoZSBPLUggYm9uZCBpcyBub3QKPiByZWNvZ25pemVkLiAgVGhlIE5CTyBm b3IgSCBpcyBnaXZlbiBhcyBMUCooMSkuIEZvciBzaW1wbGUgbW9sZWN1bGVzCj4gY29udGFpbmlu ZyBhbiBpbnRyYW1vbGVjdWxhciBoeWRyb2dlbiBib25kLCBpdCB3b3JrcyBmaW5lLiAgQW55IGhl bHAgb3IKPiBjb21tZW50cyB3b3VsZCBiZSBhcHByZWNpYXRlZC4KPgo+Cj4KPiAtPSBUaGlzIGlz IGF1dG9tYXRpY2FsbHkgYWRkZWQgdG8gZWFjaCBtZXNzYWdlIGJ5IHRoZSBtYWlsaW5nIHNjcmlw dCA9LQo+IFRvIHJlY292ZXIgdGhlIGVtYWlsIGFkZHJlc3Mgb2YgdGhlIGF1dGhvciBvZiB0aGUg bWVzc2FnZSwgcGxlYXNlIGNoYW5nZQo+IHRoZSBzdHJhbmdlIGNoYXJhY3RlcnMgb24gdGhlIHRv cCBsaW5lIHRvIHRoZSBAIHNpZ24uIFlvdSBjYW4gYWxzbwo+IGxvb2sgdXAgdGhlIFgtT3JpZ2lu YWwtRnJvbTogbGluZSBpbiB0aGUgbWFpbCBoZWFkZXIuCj4KPiBFLW1haWwgdG8gc3Vic2NyaWJl cnM6IENIRU1JU1RSWUBjY2wubmV0IG9yIHVzZToKPiAgICAgIGh0dHA6Ly93d3cuY2NsLm5ldC9j Z2ktYmluL2NjbC9zZW5kX2NjbF9tZXNzYWdlCj4KPiBFLW1haWwgdG8gYWRtaW5pc3RyYXRvcnM6 IENIRU1JU1RSWS1SRVFVRVNUQGNjbC5uZXQgb3IgdXNlCj4gICAgICBodHRwOi8vd3d3LmNjbC5u ZXQvY2dpLWJpbi9jY2wvc2VuZF9jY2xfbWVzc2FnZQo+Cj4gU3Vic2NyaWJlL1Vuc3Vic2NyaWJl Ogo+ICAgICAgaHR0cDovL3d3dy5jY2wubmV0L2NoZW1pc3RyeS9zdWJfdW5zdWIuc2h0bWwKPgo+ IEJlZm9yZSBwb3N0aW5nLCBjaGVjayB3YWl0IHRpbWUgYXQ6IGh0dHA6Ly93d3cuY2NsLm5ldAo+ Cj4gSm9iOiBodHRwOi8vd3d3LmNjbC5uZXQvam9icwo+IENvbmZlcmVuY2VzOiBodHRwOi8vc2Vy dmVyLmNjbC5uZXQvY2hlbWlzdHJ5L2Fubm91bmNlbWVudHMvY29uZmVyZW5jZXMvCj4KPiBTZWFy Y2ggTWVzc2FnZXM6IGh0dHA6Ly93d3cuY2NsLm5ldC9odGRpZyAgKGxvZ2luOiBjY2wsIFBhc3N3 b3JkOiBzZWFyY2gpCj4KPiBJZiB5b3VyIG1haWwgYm91bmNlcyBmcm9tIENDTCB3aXRoIDUuNy4x IGVycm9yLCBjaGVjazoKPiAgICAgIGh0dHA6Ly93d3cuY2NsLm5ldC9zcGFtbWVycy50eHQKPgo+ IFJURkk6IGh0dHA6Ly93d3cuY2NsLm5ldC9jaGVtaXN0cnkvYWJvdXRjY2wvaW5zdHJ1Y3Rpb25z Lwo+Cj4KPgo= ------=_Part_9738_23867460.1210917595440 Content-Type: text/html; 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(Enter C:\G98W\l401.exe) Projected Huckel Guess. Unable to project full set of read-in orbitals. Projecting just the 294 occupied ones. Unable to project read-in occupied orbitals. Error termination via Lnk1e in C:\G98W\l401.exe. Can you help me about this? Thanks alot for your attention. Ali. S From owner-chemistry@ccl.net Sun May 18 06:07:02 2008 From: "Duukori Ngbor duukori[a]gmail.com" To: CCL Subject: CCL: Topology file with UFF parameters Message-Id: <-36993-080518054718-7264-0FnNboj6xPm4PDFnzvLSRw%%server.ccl.net> X-Original-From: "Duukori Ngbor" Date: Sun, 18 May 2008 05:47:14 -0400 Sent to CCL by: "Duukori Ngbor" [duukori-#-gmail.com] Hello all Please does anyone know any software to make molecular mechanics forcefield topology files with Universal Force Field parameters? Many thanks Duukori