Re: [gmx-users] Re: QM/MM simulations

2013-06-26 Thread Justin Lemkul
On 6/26/13 7:02 AM, DavidPO wrote: 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 calculati

[gmx-users] Re: QM/MM simulations

2013-06-26 Thread DavidPO
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 3

Re: [gmx-users] Re: QM/MM simulations

2013-06-19 Thread Justin Lemkul
On 6/19/13 6:11 AM, DavidPO wrote: 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 e

Re: [gmx-users] Re: QM/MM simulations

2013-06-19 Thread Justin Lemkul
On 6/19/13 6:11 AM, DavidPO wrote: 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: OK, good to know. Program mdrun, VERSION 4.5.6 (or 4.6.2) Source code file: /home/timofeev/GROMACS/gromacs-4.5.6/src/mdlib/qmm

[gmx-users] Re: QM/MM simulations

2013-06-19 Thread DavidPO
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 suppo

Re: [gmx-users] Re: QM/MM simulations

2013-06-17 Thread Justin Lemkul
On 6/17/13 7:16 AM, DavidPO wrote: 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. At this point, you don't need a tutorial or

[gmx-users] Re: QM/MM simulations

2013-06-17 Thread DavidPO
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: http://gromacs.5086.x6.nabble.com/QM-

Re: [gmx-users] Re: QM/MM simulations

2013-05-28 Thread Justin Lemkul
On 5/28/13 6:03 AM, DavidPO wrote: 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. I have no idea. Try 4.5.7 and see. If it does work in 4.

[gmx-users] Re: QM/MM simulations

2013-05-28 Thread DavidPO
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: http://gromacs.5086.x6.nabble.com/QM-MM-s

Re: [gmx-users] Re: QM/MM simulations

2013-05-27 Thread Justin Lemkul
On 5/27/13 7:17 AM, DavidPO wrote: I am sending you a .tpr file topol.tpr Thanks. I can reproduce the problem. I'll do a little digging and probably open a bug report. Compilation proceeds without any issue, though it appears to

[gmx-users] Re: QM/MM simulations

2013-05-27 Thread DavidPO
I am sending you a .tpr file 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-u

[gmx-users] Re: QM/MM simulations

2013-05-27 Thread DavidPO
I am sending you a . 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 m

Re: [gmx-users] Re: QM/MM simulations

2013-05-20 Thread Justin Lemkul
On 5/20/13 10:19 AM, DavidPO wrote: 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 ou

[gmx-users] Re: QM/MM simulations

2013-05-20 Thread DavidPO
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 output.txt

[gmx-users] Re: QM/MM simulations

2013-05-20 Thread DavidPO
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 output.txt

Re: [gmx-users] Re: QM/MM simulations

2013-05-14 Thread Justin Lemkul
On 5/14/13 12:07 PM, DavidPO wrote: 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. Neither can we, unless you provide us with exactly what you did and what the outpu

[gmx-users] Re: QM/MM simulations

2013-05-14 Thread DavidPO
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: http://gromacs.5086.x6.nabble.com/QM-MM-simulations-tp5008196p50082