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[phpBB Debug] PHP Warning: in file [ROOT]/vendor/twig/twig/lib/Twig/Extension/Core.php on line 1275: count(): Parameter must be an array or an object that implements Countable- Thu Oct 20, 2011 11:57 am
- Forum: Running simulations
- Topic: rattle: too many constraint iterations.
- Replies: 7
- Views: 45211
Re: rattle: too many constraint iterations.
Hi Martin, It seems that transrot scan with default parameters is totally wrong: it gives the global minimum with z = -60 and helices parallel to the membrane. I don't really understand the difference between the tilt and twist, but I definitely know that my helices must be parallel to the membrane ...
- Thu Oct 06, 2011 4:42 pm
- Forum: Running simulations
- Topic: rattle: too many constraint iterations.
- Replies: 7
- Views: 45211
Re: rattle: too many constraint iterations.
Hi Martin, Thank you for the reply. If GBIM is implemented only for MC, what will I get if I run MD with IM turned on? Do you have a protein or a peptide? I have a large protein with extracellular domain, helices parallel to membrane and TM helices. I know that TM helices are perpendicular to the me...
- Mon Oct 03, 2011 1:37 pm
- Forum: Running simulations
- Topic: rattle: too many constraint iterations.
- Replies: 7
- Views: 45211
Re: rattle: too many constraint iterations.
And what should I do if I get this error when I want to make a GBIM MD simulation? Without rattle it's rather slow (1 step/s).