I have indeed large forces and the simulation stops after step 5...<br><br>****************************************************************************<br>
----Messaggio originale----<br>
Da: gmx3@hotmail.com<br>
Data: 25-set-2009 12.27 PM<br>
A: "Discussion list for GROMACS users"<gmx-users@gromacs.org><br>
Ogg: RE: R: RE: [gmx-users] Tabulated potential - Problem<br>
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Your system could be unstable.<br>You can check for large forces with mdrun -pforce<br>I don't know what a reasonable range of forces is, you can try 5000.<br>If you have instabilities, you should get large forces printed<br>before you get the fatal error.<br><br>Berk<br><br><br><hr id="stopSpelling">Date: Fri, 25 Sep 2009 14:10:08 +0200<br>From: albitauro@virgilio.it<br>To: gmx-users@gromacs.org<br>Subject: R: RE: [gmx-users] Tabulated potential - Problem<br><br>Unfortunately, my box sizes are not close to 23. I also carried out calculations switching off PBC or on much smaller systems. <br>I received always the same error. <br>I tried also a geometry optimization. It finished without warnings nor errors: anyway the potential energy changed only very slightly during the simulation with too large values.<br><br>Thanks<br><br>AM<br>
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----Messaggio originale----<br>
Da: gmx3@hotmail.com<br>
Data: 24-set-2009 11.29 AM<br>
A: "Discussion list for GROMACS users"<gmx-users@gromacs.org><br>
Ogg: RE: [gmx-users] Tabulated potential - Problem<br>
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This is not nonsense, it is exactly what is says.<br>The distance between two atoms is more than 10 times as large as your table length.<br><br>Maybe you are somehow having issues with periodic boundary conditions.<br>Is you box size close to 23?<br><br>Berk<br><br><br><hr id="ecxstopSpelling">Date: Thu, 24 Sep 2009 12:32:36 +0200<br>From: albitauro@virgilio.it<br>To: gmx-users@gromacs.org<br>Subject: [gmx-users] Tabulated potential - Problem<br><br>Hi,<br><br>I'm trying to carry out a CG simulation and I'm using<br>a tabulated potential for a bond stretching term.<br>My MD simulations stops immediately with the error message:<br><br>-------------------------------------------------------<br>Program mdrun_mpi, VERSION 4.0.5<br>Source code file: bondfree.c, line: 1772<br><br>Fatal error:<br>A tabulated bond interaction table number 0 is out of the table range: r 23.678833, between table indices 12069 and 12070, table length 1020<br>-------------------------------------------------------<br><br>This should mean that some distances are beyond table length (as reported in the manual) but this is<br>nonsense considering my input files and topology.<br><br>Do you have any suggestion?<br>Thanks!<br><br>AM<br><br> <br><hr>Express yourself instantly with MSN Messenger! <a href="http://clk.atdmt.com/AVE/go/onm00200471ave/direct/01/">MSN Messenger</a>
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