[gmx-users] g_anaeig Error!

[xy21hb]

Hi Tsjerk,


Actually, no matter I use -m or -nom, it gives the same error.
Do you think it is a bug?


Thx,








At 2015-04-10 20:01:30, "Tsjerk Wassenaar" <tsjerkw at gmail.com> wrote:
>Hi Yao,
>
>The help says:
>
> -[no]m          (yes)
>
>     Divide elements of Hessian by product of sqrt(mass) of involved atoms
>
>     prior to diagonalization. This should be used for 'Normal Modes'
>analysis
>
>So for NMA you need to us -m (which is default). With -nom you do not
>divide by the masses.
>
>Cheers,
>
>Tsjerk
>
>On Fri, Apr 10, 2015 at 1:38 PM, xy21hb <xy21hb at 163.com> wrote:
>
>> Dear all,
>>
>> I am trying to calculate entropy using g_anaeig (Gromacs version 5.0.1),
>> after using g_nmeig to calculate eigenvectors and eigenvalues (after
>> computing hessian matrix):
>>
>> g_nmeig_mpi -f hessian.mtx -s run.tpr -nom
>>
>> g_anaeig_mpi -v eigenvec.trr -entropy
>>
>> But I am getting the following error:
>>
>> Fatal error:
>> Can not calculate entropies from mass-weighted eigenvalues, redo the
>> analysis without mass-weighting.
>> ----------------------------I would think -nom gives non-mass-weighted
>> eigenvalues, but it seems not.Could someone help me with this?
>>
>> ------------------------------
>>
>> Thanks and Regards,
>>
>>
>> Yao
>> --
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>
>
>
>-- 
>Tsjerk A. Wassenaar, Ph.D.
>-- 
>Gromacs Users mailing list
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