Indeed, thanks Carlos. I use it to follow cis/trans isomers in function
of time, these plots are really clear.
Le 10/01/2011 12:21, Carlos Simmerling a écrit :
> since dihedrals are periodic functinos, the best way is not to use lines,
> but only show points for data. the lines will not be accurate because they
> imply a path, which can be uncertain with rotamer flips.
>
> On Fri, Jan 7, 2011 at 9:23 AM, Baptiste Legrand<bap.legrand.gmail.com>wrote:
>
>> Dear all,
>>
>> I'm following the tutorial B3 (section 6) to analyse the dihedral angles
>> of my molecule during a simulation. I'm not familiar with xmgrace to
>> reproduce the plot "dihedral angle versus frame number", can I have more
>> details on how to clean the -180 to + 180 jump with xmgrace? Thanks.
>>
>> In the tutorial:
>> I won't go into details on how to do this here but suffice to say you
>> can do it in xmgrace with some code like:
>>
>> dihedral cleanup was done using transformations: evaluate expression:
>> y = (y< -100) ? y=y+360 : y
>>
>>
>> Best wishes,
>> Baptiste
>>
>>
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Received on Mon Jan 10 2011 - 06:00:03 PST
