[gmx-users] Simulated annealing 10000K

[Xavier Periole]

Yop, sorry I meant 1000 K. 10000 K is way too much. 

Marco is right. With 11 residues it is unlikely that your peptide has a unique
conformation in solvent. It probably explore different conformations with diffenrent
probabilities. 

How did you generate your 10 structures with Modeler. I thought it needed a
template !! And what isthe point of doing an SA on a specific conformation ?
You loose it at 1000K anyway !! 
I did some thing similar where I generated 100 conf from SA with an implicit 
solvent (faster) and after that I made clusters of them. 

XAvier

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20030730/6f07f1aa/attachment.html>