From owner-chemistry@ccl.net Thu May 3 02:22:00 2018 From: "RINSHA C H rinsha_p170030cy!A!nitc.ac.in" To: CCL Subject: CCL: Error in ONIOM calculation Message-Id: <-53294-180503022106-731-ZY/7HEncFmbVLSTqt46L5Q[A]server.ccl.net> X-Original-From: RINSHA C H Content-Type: multipart/alternative; boundary="001a1147abbea1afdb056b47349c" Date: Thu, 3 May 2018 11:50:52 +0530 MIME-Version: 1.0 Sent to CCL by: RINSHA C H [rinsha_p170030cy- -nitc.ac.in] --001a1147abbea1afdb056b47349c Content-Type: text/plain; charset="UTF-8" Hello, When I am performing an ONIOM calculation, I encountered the error given below. Can anyone suggest me why am I getting this error and how can I solve it? Largest displacement in micro-iterations: 1.78D-15 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: 0.656578321700 ONIOM: gridpoint 2 method: high system: model energy: -2961.599439300238 ONIOM: gridpoint 3 method: low system: real energy: ****************** ONIOM: extrapolated energy = ******************** ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-5.29600244D+05 2.25514967D+05 1.91786569D+05 ONIOM: Dipole moment (Debye): X=*********** Y=573201.8173 Z=487472.7892 Tot=*********** ONIOM: Integrating ONIOM file 5 number 695 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.008548001 -0.003124458 -0.004258403 2 6 0.000981833 -0.000952875 0.000165374 3 6 -0.008985837 -0.002096985 -0.002667895 4 8 0.009458209 -0.000696371 0.006751262 5 6 0.004410515 0.002297201 0.004377794 6 6 -0.000077836 0.000001146 -0.000175084 7 6 -0.000241548 -0.000205796 -0.000333994 --001a1147abbea1afdb056b47349c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+SGVsbG8sPGRpdj7CoCDCoCDCoCDCoFdoZW4gSSBhbSBwZXJmb3JtaW5n IGFuIE9OSU9NIGNhbGN1bGF0aW9uLCBJIGVuY291bnRlcmVkIHRoZSBlcnJvciBnaXZlbiBiZWxv dy4gQ2FuIGFueW9uZSBzdWdnZXN0IG1lIHdoeSBhbSBJIGdldHRpbmcgdGhpcyBlcnJvciBhbmQg aG93IGNhbiBJIHNvbHZlIGl0PzwvZGl2PjxkaXY+PGJyPjwvZGl2PjxkaXY+PGRpdj7CoExhcmdl c3QgZGlzcGxhY2VtZW50IGluIG1pY3JvLWl0ZXJhdGlvbnM6wqAgMS43OEQtMTU8L2Rpdj48ZGl2 PsKgQ2xuQ29yOsKgIGxhcmdlc3QgZGlzcGxhY2VtZW50IGZyb20gc3ltbWV0cml6YXRpb24gaXMg MC4wMEQrMDAgZm9yIGF0b23CoCDCoCDCoDAuPC9kaXY+PGRpdj7CoE9OSU9NOiBjYWxjdWxhdGlu ZyBlbmVyZ3kuPC9kaXY+PGRpdj7CoE9OSU9NOiBncmlkcG9pbnTCoCAxIG1ldGhvZDrCoCBsb3fC oCDCoHN5c3RlbTrCoCBtb2RlbCBlbmVyZ3k6wqAgwqAgwqAwLjY1NjU3ODMyMTcwMDwvZGl2Pjxk aXY+wqBPTklPTTogZ3JpZHBvaW50wqAgMiBtZXRob2Q6wqAgaGlnaMKgIHN5c3RlbTrCoCBtb2Rl bCBlbmVyZ3k6IC0yOTYxLjU5OTQzOTMwMDIzODwvZGl2PjxkaXY+wqBPTklPTTogZ3JpZHBvaW50 wqAgMyBtZXRob2Q6wqAgbG93wqAgwqBzeXN0ZW06wqAgcmVhbMKgIGVuZXJneTogKioqKioqKioq KioqKioqKioqPC9kaXY+PGRpdj7CoE9OSU9NOiBleHRyYXBvbGF0ZWQgZW5lcmd5ID0gKioqKioq KioqKioqKioqKioqKio8L2Rpdj48ZGl2PsKgT05JT006IGNhbGN1bGF0aW5nIGZpcnN0IGRlcml2 YXRpdmVzLjwvZGl2PjxkaXY+wqBPTklPTTogY2FsY3VsYXRpbmcgZWxlY3RyaWMgZmllbGQgZGVy aXZhdGl2ZXMuPC9kaXY+PGRpdj7CoE9OSU9NOiBJbnRlZ3JhdGluZyBPTklPTSBmaWxlwqAgNCBu dW1iZXLCoCDCoDYxOTwvZGl2PjxkaXY+wqBPTklPTTogRGlwb2xlwqAgwqAgwqAgwqAgPS01LjI5 NjAwMjQ0RCswNSAyLjI1NTE0OTY3RCswNSAxLjkxNzg2NTY5RCswNTwvZGl2PjxkaXY+wqBPTklP TTogRGlwb2xlIG1vbWVudCAoRGVieWUpOjwvZGl2PjxkaXY+wqAgwqAgWD0qKioqKioqKioqKsKg IMKgIFk9NTczMjAxLjgxNzPCoCDCoCBaPTQ4NzQ3Mi43ODkywqAgVG90PSoqKioqKioqKioqPC9k aXY+PGRpdj7CoE9OSU9NOiBJbnRlZ3JhdGluZyBPTklPTSBmaWxlwqAgNSBudW1iZXLCoCDCoDY5 NTwvZGl2PjwvZGl2PjxkaXY+PGRpdj4tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tPC9kaXY+PGRpdj7CoENlbnRlcsKgIMKg IMKgQXRvbWljwqAgwqAgwqAgwqAgwqAgwqAgwqAgwqAgwqAgwqBGb3JjZXMgKEhhcnRyZWVzL0Jv aHIpPC9kaXY+PGRpdj7CoE51bWJlcsKgIMKgIMKgTnVtYmVywqAgwqAgwqAgwqAgwqAgwqAgwqAg WMKgIMKgIMKgIMKgIMKgIMKgIMKgIFnCoCDCoCDCoCDCoCDCoCDCoCDCoCBaPC9kaXY+PGRpdj7C oC0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0tLS0t LS0tLS0tLS0tLS08L2Rpdj48ZGl2PsKgIMKgIMKgIDHCoCDCoCDCoCDCoCA3wqAgwqAgwqAgwqAg wqAgwqAwLjAwODU0ODAwMcKgIMKgLTAuMDAzMTI0NDU4wqAgwqAtMC4wMDQyNTg0MDM8L2Rpdj48 ZGl2PsKgIMKgIMKgIDLCoCDCoCDCoCDCoCA2wqAgwqAgwqAgwqAgwqAgwqAwLjAwMDk4MTgzM8Kg IMKgLTAuMDAwOTUyODc1wqAgwqAgMC4wMDAxNjUzNzQ8L2Rpdj48ZGl2PsKgIMKgIMKgIDPCoCDC oCDCoCDCoCA2wqAgwqAgwqAgwqAgwqAgLTAuMDA4OTg1ODM3wqAgwqAtMC4wMDIwOTY5ODXCoCDC oC0wLjAwMjY2Nzg5NTwvZGl2PjxkaXY+wqAgwqAgwqAgNMKgIMKgIMKgIMKgIDjCoCDCoCDCoCDC oCDCoCDCoDAuMDA5NDU4MjA5wqAgwqAtMC4wMDA2OTYzNzHCoCDCoCAwLjAwNjc1MTI2MjwvZGl2 PjxkaXY+wqAgwqAgwqAgNcKgIMKgIMKgIMKgIDbCoCDCoCDCoCDCoCDCoCDCoDAuMDA0NDEwNTE1 wqAgwqAgMC4wMDIyOTcyMDHCoCDCoCAwLjAwNDM3Nzc5NDwvZGl2PjxkaXY+wqAgwqAgwqAgNsKg IMKgIMKgIMKgIDbCoCDCoCDCoCDCoCDCoCAtMC4wMDAwNzc4MzbCoCDCoCAwLjAwMDAwMTE0NsKg IMKgLTAuMDAwMTc1MDg0PC9kaXY+PGRpdj7CoCDCoCDCoCA3wqAgwqAgwqAgwqAgNsKgIMKgIMKg IMKgIMKgIC0wLjAwMDI0MTU0OMKgIMKgLTAuMDAwMjA1Nzk2wqAgwqAtMC4wMDAzMzM5OTQ8L2Rp dj48L2Rpdj48L2Rpdj4NCg== --001a1147abbea1afdb056b47349c-- From owner-chemistry@ccl.net Thu May 3 11:33:00 2018 From: "Nicolas Grimblat nicogreen6#%#gmail.com" To: CCL Subject: CCL: MM conformational search Message-Id: <-53295-180503113149-27530-xMFnDSYB5PWkSHn8UzDnNw^-^server.ccl.net> X-Original-From: "Nicolas Grimblat" Date: Thu, 3 May 2018 11:31:47 -0400 Sent to CCL by: "Nicolas Grimblat" [nicogreen6!A!gmail.com] Dear all, I'm aiming to develop a new force field, based on MMFF. Can someone provide me with some information or a place to start digging and learning how to achieve this goal? Much appreciated Dr. Nicolas Grimblat IQUIR-CONICET (Rosario Institute of Chemistry) Organic Chemistry Department Rosario National University Suipacha 531 S2002LRK, Rosario, Santa Fe, Argentina. TE: 54-341-4370477 Fax: 54-341-4370477 e-mail: grimblat||iquir-conicet.gov.ar