[gmx-users] clusterization in dihedral space
francesco.oteri at gmail.com
Mon Jan 21 20:06:17 CET 2013
but I don't see how performing cluster analysis with g_angle
2013/1/21 Justin Lemkul <jalemkul at vt.edu>
> On 1/21/13 1:54 PM, francesco oteri wrote:
>> Dear gromacs users,
>> I am trying to run dihedral space clustering with g_dih,
>> but I found that it gives me a lot of error like:
>> Dihedral around 24,26 not found in topology. Using mult=3
>> Looking on the net, I found something alarming: g_dih is gromos specific!
>> It is still true?
> Yes, and it is for this reason that g_dih has been removed from Gromacs.
> You can likely accomplish whatever you're trying to do with g_angle.
> Justin A. Lemkul, Ph.D.
> Research Scientist
> Department of Biochemistry
> Virginia Tech
> Blacksburg, VA
> jalemkul[at]vt.edu | (540) 231-9080
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Cordiali saluti, Dr.Oteri Francesco
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