[gmx-users] Re: Concerning a Fatal Error!
Arman Mahboubi Soufiani
armansoufiani at gmail.com
Mon Oct 15 15:49:19 CEST 2012
Thank you for your help, however, the problem was originated from absence
of -table table_d1.xvg flag in my mdrun command.
Now it is fixed.
On Sat, Oct 13, 2012 at 10:30 PM, Justin Lemkul <jalemkul at vt.edu> wrote:
> On 10/13/12 9:49 AM, Arman Mahboubi Soufiani wrote:
>> Dear Justin,
>> The followings are the two successive commands I used:
>> *grompp -f justPLA.mdp -c 20LA-2layer-4chains.gro -p t-PLA.top -o
>> mdrun -deffnm justPLa-em*
> These commands would not produce the error posted previously. The error
> would have resulted from:
> mdrun -deffnm justPLA-em.tpr
> The fact that the capitalization is different and the nature of the suffix
> supports this conclusion. It is better to copy directly from the terminal
> rather than try to recreate what you did. In any case, proper invocation
> of the command should solve the issue. mdrun is looking for an .xvg file
> containing parameters for a tabulated dihedral; it needs to be named
> appropriately to function correctly.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
> gmx-users mailing list gmx-users at gromacs.org
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