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Advantage of 'Backward' for reverse transformation
- anna_duncan
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10 years 4 months ago #3210
by anna_duncan
Advantage of 'Backward' for reverse transformation was created by anna_duncan
Hi,
I was wondering what the advantage is of using the 'Backward' scripts for reverse transformation over the Rzepiela et al method.
There are obviously a few differences in the way that the atomistic coordinates are derived and then relaxed. And, of course, 'Backward' allows use of updated versions of gromacs.
Are there certain situations in which 'Backward' is more appropriate than the Rzepiela et al method? Should 'Backward' in fact be considered as a replacement?
Anna
I was wondering what the advantage is of using the 'Backward' scripts for reverse transformation over the Rzepiela et al method.
There are obviously a few differences in the way that the atomistic coordinates are derived and then relaxed. And, of course, 'Backward' allows use of updated versions of gromacs.
Are there certain situations in which 'Backward' is more appropriate than the Rzepiela et al method? Should 'Backward' in fact be considered as a replacement?
Anna
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- siewert
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10 years 4 months ago #3211
by siewert
Replied by siewert on topic Advantage of 'Backward' for reverse transformation
The new algorithm is much more efficient (faster) as well as more robust compared to the older one. So far, in the tests we have performed, BACKWARD works very well. So at this point I would recommend using the new tool, and only switch back to the previous tool if the current one gives unforeseen problems (which we would certainly appreciate hearing about!).
See the Latests News item on the Homepage for more information ...
See the Latests News item on the Homepage for more information ...
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