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Baloo Offline OP
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Hi,

I am intersted in getting the average structure of two conformers of same molecule giving first conformer more weight than the other. I am reading two coordinate sets and making a trajectory of these two. But using COOR DYNA calculates the average structure of this trajectory (actually two coordinate sets in this trajectory in my case ) assigns equal weighting to both the coordinate sets to give average structure. However, I want to get the average structure giving different weightings to each coordinate sets in the trajectory.

Please guide.

Best Wishes
Baloo

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rmv Online Content
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Try COOR AVERage

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Baloo Offline OP
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Dear Rick,

Thanks for the suggestion. However 'coor average' does not allow to assign different weights to respective structures to calculate the average structure from more than 2 structures.

Best Wishes,
Baloo

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rmv Online Content
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Your initial post explicitly referred to two conformers. Perhaps you could use COOR DYNA to average each conformer, then COOR AVER to combine the two averages.

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How about something like (corman.doc):
read coor card name ...
coor scale fact1
read coor card comp name ...
coor scale fact2 comp
coor add comp
read coor card name ...
coor scale fact3
coor add comp
etc, etc, etc ...

You can of course do it in a loop if you have many structures. The weights can be read from a file with the get command (miscom.doc).


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden

Moderated by  BRBrooks, lennart, rmv 

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