From owner-chemistry@ccl.net Fri Jan 6 06:14:00 2006 From: "Peter Gannett pgannett_-_hsc.wvu.edu" To: CCL Subject: CCL: Windows-based free software for quantum chemical calculation Message-Id: <-30430-060106061143-4366-760VDPvCrfFAgaJLQTvnFg_._server.ccl.net> X-Original-From: "Peter Gannett" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Fri, 06 Jan 2006 06:13:16 -0500 Mime-Version: 1.0 Sent to CCL by: "Peter Gannett" [pgannett/./hsc.wvu.edu] Try GAMESS. There are versions that will run under windows. Information about the 32-bit precompiled version can be found at: http://www.msg.ameslab.gov/GAMESS/dist.pc.html General information regarding running GAMESS on a PC can be found at: http://www.msg.ameslab.gov/GAMESS/pcgamess.shtml Pete >>> owner-chemistry . ccl.net 1/5/2006 10:41 PM >>> Sent to CCL by: skpang++ctimail.com Dear all, Are there any Windows-based free software for quantum chemical calculation? Regards, Patrick My e-mail address: skpang()ctimail.comhttp://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Fri Jan 6 06:48:00 2006 From: "Sergio Emanuel Galembeck segalemb:_:usp.br" To: CCL Subject: CCL: Windows-based free software for quantum chemical calculation Message-Id: <-30431-060106061630-6528-rGpBYstNKShNqp4m6kf/3Q[]server.ccl.net> X-Original-From: Sergio Emanuel Galembeck Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 06 Jan 2006 09:16:19 -0200 MIME-Version: 1.0 Sent to CCL by: Sergio Emanuel Galembeck [segalemb() usp.br] Dear Patrick, GAMESS(US) has several windows versions: http://www.msg.ameslab.gov/GAMESS/GAMESS.html Best regards, Sergio Citando "skpang:+:ctimail.com" : > Sent to CCL by: skpang++ctimail.com > Dear all, > > Are there any Windows-based free software for quantum chemical > calculation? > > Regards, > > Patrick > From owner-chemistry@ccl.net Fri Jan 6 07:43:00 2006 From: "John McKelvey jmmckel__attglobal.net" To: CCL Subject: CCL: Windows-based free software for quantum chemical calculation Message-Id: <-30432-060106071248-13111-0E/fSw9VbnPfRrKuwPUHqw(0)server.ccl.net> X-Original-From: John McKelvey Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 06 Jan 2006 07:08:40 -0500 MIME-Version: 1.0 Sent to CCL by: John McKelvey [jmmckel-*-attglobal.net] Yes, and a very good one... ORCA. The following web page will tell you about it. http://ewww.mpi-muelheim.mpg.de/bac/logins/downloads_en.php Cheers, John McKelvey skpang:+:ctimail.com wrote: >Sent to CCL by: skpang++ctimail.com >Dear all, > >Are there any Windows-based free software for quantum chemical >calculation? > >Regards, > >Patrick > >My e-mail address: skpang()ctimail.com> > > > > > > From owner-chemistry@ccl.net Fri Jan 6 08:18:00 2006 From: "Alex. A. Granovsky gran() classic.chem.msu.su" To: CCL Subject: CCL: Windows-based free software for quantum chemical calculation Message-Id: <-30433-060106055118-2512-3tDZH26rhFP0Dh/vg3Nv3A|*|server.ccl.net> X-Original-From: "Alex. A. Granovsky" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="koi8-r" Date: Fri, 6 Jan 2006 12:20:32 +0300 MIME-Version: 1.0 Sent to CCL by: "Alex. A. Granovsky" [gran#,#classic.chem.msu.su] Try PC GAMESS! Regards, Alex Granovsky ----- Original Message ----- > From: "skpang:+:ctimail.com" To: "Granovsky, Alex, A. " Sent: Friday, January 06, 2006 6:40 AM Subject: CCL: Windows-based free software for quantum chemical calculation > Sent to CCL by: skpang++ctimail.com > Dear all, > > Are there any Windows-based free software for quantum chemical > calculation? > > Regards, > > Patrick > > My e-mail address: skpang()ctimail.com> > > > From owner-chemistry@ccl.net Fri Jan 6 13:38:00 2006 From: "Mark Thompson mark(0)arguslab.com" To: CCL Subject: CCL:G: Windows-based free software for quantum chemical calculation Message-Id: <-30434-060106132133-20065-bvUGZXQ54wNX6W7bCBH09w-*-server.ccl.net> X-Original-From: Mark Thompson Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 06 Jan 2006 09:27:54 -0800 MIME-Version: 1.0 Sent to CCL by: Mark Thompson [mark=arguslab.com] Hi Patrick, ArgusLab is a freely licensed Windows application (www.arguslab.com) It includes a complete GUI for 3D molecule building, visualization and calculations include: semi-empirical QM: EHT, ZINDO, MNDO, AM1, PM3 ab initio: interface to Gaussian 98 and Gaussian03 moleclar mechanics: UFF (works for entire periodic table) drug docking Cheers, Mark ------------------------------------ Mark Thompson mark=arguslab.com http://www.arguslab.com ------------------------------------ skpang:+:ctimail.com wrote: >Sent to CCL by: skpang++ctimail.com >Dear all, > >Are there any Windows-based free software for quantum chemical >calculation? > >Regards, > >Patrick > >My e-mail address: skpang()ctimail.com> > > > > > > -- ---------------------------- Mark Thompson mark=arguslab.com http://www.arguslab.com ---------------------------- From owner-chemistry@ccl.net Fri Jan 6 15:22:01 2006 From: "manuel tarajano tarajano^bioinfo.cu" To: CCL Subject: CCL: Problems with TOTAL ENERGY CHANGE EXCEEDED in CHARMM Message-Id: <-30435-060106142026-11138-+Cne4wEJe79VaxAQ51vncA++server.ccl.net> X-Original-From: "manuel tarajano" Sent to CCL by: "manuel tarajano" [tarajano!^!bioinfo.cu] Hello to all: Im really new with CHARMM and im having a problem with my MDynamcs Im working with short peptides of ~37 residues and Im receiving a : **************************************************************************** TOTAL ENERGY CHANGE EXCEEDED 20. KCAL AND 10% OF THE TOTAL KINETIC ENERGY IN THE LAST STEP PREVIOUS E = 217.1 CURRENT E = 384.2 KINETIC = 1557. WRIDYN: RESTart file was written at step 3 Writing RESTART FILE with previous and current coordinates, which may be read by: READ COOR DYNR .... (see io.doc). NOTE!! THIS FILE C A N N O T BE USED TO RESTART A RUN!!! ***** LEVEL -2 WARNING FROM ***** ***** ENERGY CHANGE TOLERANCE EXCEEDED ****************************************** BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5 **************************************************************************** Im also receiving this warnings before the error above: **************************************************************************** EANGLFS> Warning: Angle 649 is almost linear. Derivatives may be affected for atoms: 458 457 459 EIPHIFS: WARNING. dihedral 189 is almost linear. derivatives may be affected for atoms: 457 449 459 458 **************************************************************************** In my *corr.pdb file the "Warned" atoms belongs to the last residue as follows: **************************************************************************** ATOM 435 N GLN 37 -17.397 -23.682 -38.584 1.00 0.00 PROT ATOM 436 H GLN 37 -16.470 -23.753 -38.890 1.00 0.00 PROT ATOM 437 CA GLN 37 -18.102 -22.534 -38.957 1.00 0.00 PROT ATOM 438 CB GLN 37 -17.213 -21.229 -38.697 1.00 0.00 PROT ATOM 439 CG GLN 37 -18.058 -19.935 -38.519 1.00 0.00 PROT ATOM 440 CD GLN 37 -17.391 -18.737 -37.946 1.00 0.00 PROT ATOM 441 OE1 GLN 37 -16.811 -17.747 -38.699 1.00 0.00 PROT ATOM 442 NE2 GLN 37 -16.957 -18.784 -36.767 1.00 0.00 PROT ATOM 443 HE21 GLN 37 -17.061 -19.603 -36.239 1.00 0.00 PROT ATOM 444 HE22 GLN 37 -16.522 -17.982 -36.413 1.00 0.00 PROT ATOM 445 C GLN 37 -18.574 -22.605 -40.327 1.00 0.00 PROT ATOM 446 OT1 GLN 37 -18.309 -23.621 -40.967 1.00 0.00 PROT ATOM 447 OT2 GLN 37 -18.309 -23.621 -40.967 1.00 0.00 PROT **************************************************************************** if you need to take a look to the input script to figure it out what its going on here, please let me know. best regards to all tarajano National Bionformatics Centre Havana Cuba From owner-chemistry@ccl.net Fri Jan 6 16:35:00 2006 From: "Rick Venable rvenable..pollux.cber.nih.gov" To: CCL Subject: CCL: Problems with TOTAL ENERGY CHANGE EXCEEDED in CHARMM Message-Id: <-30436-060106162023-15421-CB9+/DfIXsd2Xp7TIVFGDw a server.ccl.net> X-Original-From: Rick Venable Content-Type: TEXT/PLAIN; charset=US-ASCII Date: Fri, 6 Jan 2006 16:15:44 -0500 MIME-Version: 1.0 Sent to CCL by: Rick Venable [rvenable(_)pollux.cber.nih.gov] The "forums" at www.charmm.org are a good source of information and a place to get answers to CHARMM related questions. Online HTML documentation and some useful links can also be found there. There can be a number of causes and possible solutions to this particular problem. A common one is problems with the initial model, either initial molecule placement, or incomplete minimization. The final minimization preceding dynamics should always use the exact same setup which will be used for the dynamics (nonbond options, periodic boundary, constraints and/or restraints, etc.). > Sent to CCL by: "manuel tarajano" [tarajano!^!bioinfo.cu] > Im really new with CHARMM and im having a problem with my MDynamcs > > Im working with short peptides of ~37 residues and Im receiving a : > > **************************************************************************** > > TOTAL ENERGY CHANGE EXCEEDED > 20. KCAL AND 10% OF THE TOTAL KINETIC ENERGY IN THE LAST STEP > PREVIOUS E = 217.1 CURRENT E = 384.2 KINETIC = 1557. > WRIDYN: RESTart file was written at step 3 > > Writing RESTART FILE with previous and current coordinates, > which may be read by: READ COOR DYNR .... (see io.doc). > NOTE!! THIS FILE C A N N O T BE USED TO RESTART A RUN!!! > > ***** LEVEL -2 WARNING FROM ***** > ***** ENERGY CHANGE TOLERANCE EXCEEDED > ****************************************** > BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5 > > **************************************************************************** > > Im also receiving this warnings before the error above: > > **************************************************************************** > EANGLFS> Warning: Angle 649 is almost linear. > Derivatives may be affected for atoms: 458 457 459 > EIPHIFS: WARNING. dihedral 189 is almost linear. > derivatives may be affected for atoms: 457 449 459 458 > **************************************************************************** ------------------------------------- Rick Venable 29/500 FDA/CBER/OVRR Biophysics Lab 1401 Rockville Pike HFM-419 Rockville, MD 20852-1448 U.S.A. (301) 496-1905 Rick_Venable AT nih*gov ALT email: rvenable AT speakeasy*org ------------------------------------- From owner-chemistry@ccl.net Fri Jan 6 18:03:00 2006 From: "Himanshu Khandelia hkhandel!A!dtc.umn.edu" To: CCL Subject: CCL: Problems with TOTAL ENERGY CHANGE EXCEEDED in CHARMM Message-Id: <-30437-060106173113-15699-FDAHXLtQDd1FvdKyLJQ18A-,-server.ccl.net> X-Original-From: Himanshu Khandelia Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Fri, 6 Jan 2006 16:31:03 -0600 (CST) MIME-Version: 1.0 Sent to CCL by: Himanshu Khandelia [hkhandel##dtc.umn.edu] You would be better advised to put this in the CHARMM forum at www.charmm.org. On Fri, 6 Jan 2006, manuel tarajano tarajano^bioinfo.cu wrote: > Sent to CCL by: "manuel tarajano" [tarajano!^!bioinfo.cu] > Hello to all: > > Im really new with CHARMM and im having a problem with my MDynamcs > > Im working with short peptides of ~37 residues and Im receiving a : > > **************************************************************************** > > TOTAL ENERGY CHANGE EXCEEDED > 20. KCAL AND 10% OF THE TOTAL KINETIC ENERGY IN THE LAST STEP > PREVIOUS E = 217.1 CURRENT E = 384.2 KINETIC = 1557. > WRIDYN: RESTart file was written at step 3 > > Writing RESTART FILE with previous and current coordinates, > which may be read by: READ COOR DYNR .... (see io.doc). > NOTE!! THIS FILE C A N N O T BE USED TO RESTART A RUN!!! > > ***** LEVEL -2 WARNING FROM ***** > ***** ENERGY CHANGE TOLERANCE EXCEEDED > ****************************************** > BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5 > > **************************************************************************** > > Im also receiving this warnings before the error above: > > **************************************************************************** > EANGLFS> Warning: Angle 649 is almost linear. > Derivatives may be affected for atoms: 458 457 459 > EIPHIFS: WARNING. dihedral 189 is almost linear. > derivatives may be affected for atoms: 457 449 459 458 > **************************************************************************** > > In my *corr.pdb file the "Warned" atoms belongs to the last residue as follows: > > **************************************************************************** > ATOM 435 N GLN 37 -17.397 -23.682 -38.584 1.00 0.00 PROT > ATOM 436 H GLN 37 -16.470 -23.753 -38.890 1.00 0.00 PROT > ATOM 437 CA GLN 37 -18.102 -22.534 -38.957 1.00 0.00 PROT > ATOM 438 CB GLN 37 -17.213 -21.229 -38.697 1.00 0.00 PROT > ATOM 439 CG GLN 37 -18.058 -19.935 -38.519 1.00 0.00 PROT > ATOM 440 CD GLN 37 -17.391 -18.737 -37.946 1.00 0.00 PROT > ATOM 441 OE1 GLN 37 -16.811 -17.747 -38.699 1.00 0.00 PROT > ATOM 442 NE2 GLN 37 -16.957 -18.784 -36.767 1.00 0.00 PROT > ATOM 443 HE21 GLN 37 -17.061 -19.603 -36.239 1.00 0.00 PROT > ATOM 444 HE22 GLN 37 -16.522 -17.982 -36.413 1.00 0.00 PROT > ATOM 445 C GLN 37 -18.574 -22.605 -40.327 1.00 0.00 PROT > ATOM 446 OT1 GLN 37 -18.309 -23.621 -40.967 1.00 0.00 PROT > ATOM 447 OT2 GLN 37 -18.309 -23.621 -40.967 1.00 0.00 PROT > **************************************************************************** > > if you need to take a look to the input script to figure it out what its going on here, please let me know. > > > best regards to all > > tarajano > National Bionformatics Centre > Havana > Cuba> > > -- =================================================== Himanshu Khandelia Doctoral Candidate, Kaznessis Research, Department of Chemical Engineering and Materials Science, University of Minnesota Mailing Address: 499, Walter Library, 117, Pleasant St. SE, Minneapolis, MN 55455 Phone(o): 612-624-4945 =================================================== From owner-chemistry@ccl.net Fri Jan 6 18:38:01 2006 From: "Ross Walker ross a rosswalker.co.uk" To: CCL Subject: CCL: Problems with TOTAL ENERGY CHANGE EXCEEDED in CHARMM Message-Id: <-30438-060106175738-26051-lJXmtCEqG2vPD65Ds8c3Vg-$-server.ccl.net> X-Original-From: "Ross Walker" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="US-ASCII" Date: Fri, 6 Jan 2006 14:09:33 -0800 MIME-Version: 1.0 Sent to CCL by: "Ross Walker" [ross(!)rosswalker.co.uk] Dear Manuel, >ATOM 446 OT1 GLN 37 -18.309 -23.621 -40.967 1.00 0.00 PROT >ATOM 447 OT2 GLN 37 -18.309 -23.621 -40.967 1.00 0.00 PROT These two atoms are sitting on top of each other. This will lead to an infinite electrostatic and VDW energy. This is most likely what is causing your problem. Note you may also have some other problems with your system if atoms are too close together. All the best Ross /\ \/ |\oss Walker | Department of Molecular Biology TPC15 | | The Scripps Research Institute | | Tel: +1 858 784 8889 | EMail:- ross_+_rosswalker.co.uk | | http://www.rosswalker.co.uk | PGP Key available on request | Note: Electronic Mail is not secure, has no guarantee of delivery, may not be read every day, and should not be used for urgent or sensitive issues. > -----Original Message----- > From: owner-chemistry_+_ccl.net [mailto:owner-chemistry_+_ccl.net] > Sent: Friday, January 06, 2006 12:28 > To: Walker, Ross > Subject: CCL: Problems with TOTAL ENERGY CHANGE EXCEEDED in CHARMM > > Sent to CCL by: "manuel tarajano" [tarajano!^!bioinfo.cu] > Hello to all: > > Im really new with CHARMM and im having a problem with my MDynamcs > > Im working with short peptides of ~37 residues and Im receiving a : > > ************************************************************** > ************** > > TOTAL ENERGY CHANGE EXCEEDED > 20. KCAL AND 10% OF THE TOTAL KINETIC ENERGY IN THE LAST STEP > PREVIOUS E = 217.1 CURRENT E = 384.2 KINETIC > = 1557. > WRIDYN: RESTart file was written at step 3 > > Writing RESTART FILE with previous and current coordinates, > which may be read by: READ COOR DYNR .... (see io.doc). > NOTE!! THIS FILE C A N N O T BE USED TO RESTART A RUN!!! > > ***** LEVEL -2 WARNING FROM ***** > ***** ENERGY CHANGE TOLERANCE EXCEEDED > ****************************************** > BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5 > > ************************************************************** > ************** > > Im also receiving this warnings before the error above: > > ************************************************************** > ************** > EANGLFS> Warning: Angle 649 is almost linear. > Derivatives may be affected for atoms: 458 457 459 > EIPHIFS: WARNING. dihedral 189 is almost linear. > derivatives may be affected for atoms: 457 449 459 458 > ************************************************************** > ************** > > In my *corr.pdb file the "Warned" atoms belongs to the last > residue as follows: > > ************************************************************** > ************** > ATOM 435 N GLN 37 -17.397 -23.682 -38.584 1.00 > 0.00 PROT > ATOM 436 H GLN 37 -16.470 -23.753 -38.890 1.00 > 0.00 PROT > ATOM 437 CA GLN 37 -18.102 -22.534 -38.957 1.00 > 0.00 PROT > ATOM 438 CB GLN 37 -17.213 -21.229 -38.697 1.00 > 0.00 PROT > ATOM 439 CG GLN 37 -18.058 -19.935 -38.519 1.00 > 0.00 PROT > ATOM 440 CD GLN 37 -17.391 -18.737 -37.946 1.00 > 0.00 PROT > ATOM 441 OE1 GLN 37 -16.811 -17.747 -38.699 1.00 > 0.00 PROT > ATOM 442 NE2 GLN 37 -16.957 -18.784 -36.767 1.00 > 0.00 PROT > ATOM 443 HE21 GLN 37 -17.061 -19.603 -36.239 1.00 > 0.00 PROT > ATOM 444 HE22 GLN 37 -16.522 -17.982 -36.413 1.00 > 0.00 PROT > ATOM 445 C GLN 37 -18.574 -22.605 -40.327 1.00 > 0.00 PROT > ATOM 446 OT1 GLN 37 -18.309 -23.621 -40.967 1.00 > 0.00 PROT > ATOM 447 OT2 GLN 37 -18.309 -23.621 -40.967 1.00 > 0.00 PROT > ************************************************************** > ************** > > if you need to take a look to the input script to figure it > out what its going on here, please let me know. > > > best regards to all > > tarajano > National Bionformatics Centre > Havana > Cuba > > > > -= This is automatically added to each message by the mailing > script =- > To recover the email address of the author of the message, > please change> > Search Messages: http://www.ccl.net/htdig (login: ccl, > Password: search)> > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > -+-+-+-+-+ > > > > From owner-chemistry@ccl.net Fri Jan 6 19:13:01 2006 From: "Patrik Rydberg patrik]~[heptown.com" To: CCL Subject: CCL: Problems with TOTAL ENERGY CHANGE EXCEEDED in CHARMM Message-Id: <-30439-060106172254-15026-zR8JNX55YSzZ/Ct6xuCJMg###server.ccl.net> X-Original-From: Patrik Rydberg Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 06 Jan 2006 22:17:42 +0100 MIME-Version: 1.0 Sent to CCL by: Patrik Rydberg [patrik-*-heptown.com] Hi Manuel This is a thing that happens from time to time when you build heavy atoms with CHARMM. your two atoms 446 and 447 have the exact same coordinates. Change either of them about 1 Å in either x,y or z direction and everything will work fine. best regards, Patrik Rydberg Lund University Sweden manuel tarajano tarajano^bioinfo.cu wrote: >Sent to CCL by: "manuel tarajano" [tarajano!^!bioinfo.cu] >Hello to all: > >Im really new with CHARMM and im having a problem with my MDynamcs > >Im working with short peptides of ~37 residues and Im receiving a : > >**************************************************************************** > >TOTAL ENERGY CHANGE EXCEEDED > 20. KCAL AND 10% OF THE TOTAL KINETIC ENERGY IN THE LAST STEP > PREVIOUS E = 217.1 CURRENT E = 384.2 KINETIC = 1557. > WRIDYN: RESTart file was written at step 3 > > Writing RESTART FILE with previous and current coordinates, > which may be read by: READ COOR DYNR .... (see io.doc). > NOTE!! THIS FILE C A N N O T BE USED TO RESTART A RUN!!! > > ***** LEVEL -2 WARNING FROM ***** > ***** ENERGY CHANGE TOLERANCE EXCEEDED > ****************************************** > BOMLEV ( 0) IS REACHED - TERMINATING. WRNLEV IS 5 > >**************************************************************************** > >Im also receiving this warnings before the error above: > >**************************************************************************** > EANGLFS> Warning: Angle 649 is almost linear. > Derivatives may be affected for atoms: 458 457 459 > EIPHIFS: WARNING. dihedral 189 is almost linear. > derivatives may be affected for atoms: 457 449 459 458 >**************************************************************************** > >In my *corr.pdb file the "Warned" atoms belongs to the last residue as follows: > >**************************************************************************** >ATOM 435 N GLN 37 -17.397 -23.682 -38.584 1.00 0.00 PROT >ATOM 436 H GLN 37 -16.470 -23.753 -38.890 1.00 0.00 PROT >ATOM 437 CA GLN 37 -18.102 -22.534 -38.957 1.00 0.00 PROT >ATOM 438 CB GLN 37 -17.213 -21.229 -38.697 1.00 0.00 PROT >ATOM 439 CG GLN 37 -18.058 -19.935 -38.519 1.00 0.00 PROT >ATOM 440 CD GLN 37 -17.391 -18.737 -37.946 1.00 0.00 PROT >ATOM 441 OE1 GLN 37 -16.811 -17.747 -38.699 1.00 0.00 PROT >ATOM 442 NE2 GLN 37 -16.957 -18.784 -36.767 1.00 0.00 PROT >ATOM 443 HE21 GLN 37 -17.061 -19.603 -36.239 1.00 0.00 PROT >ATOM 444 HE22 GLN 37 -16.522 -17.982 -36.413 1.00 0.00 PROT >ATOM 445 C GLN 37 -18.574 -22.605 -40.327 1.00 0.00 PROT >ATOM 446 OT1 GLN 37 -18.309 -23.621 -40.967 1.00 0.00 PROT >ATOM 447 OT2 GLN 37 -18.309 -23.621 -40.967 1.00 0.00 PROT >**************************************************************************** > >if you need to take a look to the input script to figure it out what its going on here, please let me know. > > >best regards to all > >tarajano >National Bionformatics Centre >Havana >Cuba> > > > >