[gmx-users] Re: QM/MM simulations

Thank you! It's work. But another problem has appeared. Apparently this is some error associated with ORCA connecting: Back Off! I just backed up md.log to ./#md.log.5# Reading file topol.tpr, VERSION 4.6 (single precision) Using 1 MPI thread QM/MM calculation requested. Layer 0 nr of QM atoms

[gmx-users] Re: QM/MM simulations

Hello. I followed your advice and tried different versions of GROMACS (4.5.6, 4.6.2). All of them give one and the same error: Program mdrun, VERSION 4.5.6 (or 4.6.2) Source code file: /home/timofeev/GROMACS/gromacs-4.5.6/src/mdlib/qmmm.c, line: 710 Fatal error: Ab-initio calculation only

[gmx-users] Re: QM/MM simulations

Hello, Justin. I try to find information about it, but all examples is old and there is nothing about it in new manuals. I will be very grateful if you describe me a procedure of connecting orca library to mdrun. David -- View this message in context:

[gmx-users] Re: QM/MM simulations

Thank you. Can you tell me whether there was such a problem in earlier versions? If not, I could use for example version 4.5.7. Because I think it isn't very important at first stage of experiment. Best regards, David -- View this message in context:

[gmx-users] Re: QM/MM simulations

I am sending you a . topol.tpr http://gromacs.5086.x6.nabble.com/file/n5008554/topol.tpr tpr file -- View this message in context: http://gromacs.5086.x6.nabble.com/QM-MM-simulations-tp5008196p5008554.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. -- gmx-users

[gmx-users] Re: QM/MM simulations

I am sending you a .tpr file topol.tpr http://gromacs.5086.x6.nabble.com/file/n5008556/topol.tpr David -- View this message in context: http://gromacs.5086.x6.nabble.com/QM-MM-simulations-tp5008196p5008556.html Sent from the GROMACS Users Forum mailing list archive at Nabble.com. --

[gmx-users] Re: QM/MM simulations

I send you output.txt. These is the information that the program produces in terminal I also send you the CMakeCache.txt file as you request. CMakeCache.txt http://gromacs.5086.x6.nabble.com/file/n5008396/CMakeCache.txt output.txt http://gromacs.5086.x6.nabble.com/file/n5008396/output.txt

[gmx-users] Re: QM/MM simulations

I send you output.txt. These is the information that the program produces in terminal I also send you the CMakeCache.txt file as you request. Please check them out. David CMakeCache.txt http://gromacs.5086.x6.nabble.com/file/n5008399/CMakeCache.txt output.txt

[gmx-users] Re: QM/MM simulations

Thank for your answer. But it change nothing. To tell the truth, I rather young user of linux. May be it is the problem with flags? I can't be sure, that I did all right. Best regards, David -- View this message in context:

[gmx-users] QM/MM simulations

Dear GROMACS support! For my experiment I should use QM/MM methods. For this reason I should link mdrun program with ORCA. I'm working with 4.6 gromacs version and doing following: download ORCA on my computer; set the flags: BASENAME=topol